REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.LAUWEREYS,M.ARBABI GHAHROUDI,A.DESMYTER,J.KINNE, REMARK 1 AUTH 2 W.HOLZER,E.DE GENST,L.WYNS,S.MUYLDERMANS REMARK 1 TITL POTENT ENZYME INHIBITORS DERIVED FROM DROMEDARY REMARK 1 TITL 2 HEAVY-CHAIN ANTIBODIES REMARK 1 REF EMBO J. V. 17 3512 1998 REMARK 1 REFN ISSN 0261-4189 REMARK 1 DOI 10.1093/EMBOJ/17.13.3512 REMARK 1 REFERENCE 2 REMARK 1 AUTH M.QIAN,R.HASER,F.PAYAN REMARK 1 TITL STRUCTURE AND MOLECULAR MODEL REFINEMENT OF PIG REMARK 1 TITL 2 PANCREATIC ALPHA-AMYLASE AT 2.1 A RESOLUTION REMARK 1 REF J.MOL.BIOL. V. 231 785 1993 REMARK 1 REFN ISSN 0022-2836 REMARK 1 DOI 10.1006/JMBI.1993.1326 REMARK 2 REMARK 2 RESOLUTION. 2.00 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 0.9 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 : KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU, REMARK 3 : READ,RICE,SIMONSON,WARREN REMARK 3 REMARK 3 REFINEMENT TARGET : ENGH & HUBER REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 19.95 REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 REMARK 3 DATA CUTOFF HIGH (ABS(F)) : 2014619.790 REMARK 3 DATA CUTOFF LOW (ABS(F)) : 0.0000 REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 50.1 REMARK 3 NUMBER OF REFLECTIONS : 65698 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM REMARK 3 R VALUE (WORKING SET) : 0.203 REMARK 3 FREE R VALUE : 0.236 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.500 REMARK 3 FREE R VALUE TEST SET COUNT : 1655 REMARK 3 ESTIMATED ERROR OF FREE R VALUE : 0.006 REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : 6 REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 2.00 REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.13 REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 14.70 REMARK 3 REFLECTIONS IN BIN (WORKING SET) : 3132 REMARK 3 BIN R VALUE (WORKING SET) : 0.2280 REMARK 3 BIN FREE R VALUE : 0.2890 REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : 2.80 REMARK 3 BIN FREE R VALUE TEST SET COUNT : 90 REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : 0.030 REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 14439 REMARK 3 NUCLEIC ACID ATOMS : 0 REMARK 3 HETEROGEN ATOMS : 6 REMARK 3 SOLVENT ATOMS : 1727 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 7.90 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 16.90 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : -1.48000 REMARK 3 B22 (A**2) : 0.41000 REMARK 3 B33 (A**2) : 1.07000 REMARK 3 B12 (A**2) : 0.00000 REMARK 3 B13 (A**2) : 3.32000 REMARK 3 B23 (A**2) : 0.00000 REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : 0.23 REMARK 3 ESD FROM SIGMAA (A) : 0.14 REMARK 3 LOW RESOLUTION CUTOFF (A) : 5.00 REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : 0.28 REMARK 3 ESD FROM C-V SIGMAA (A) : 0.24 REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : 0.007 REMARK 3 BOND ANGLES (DEGREES) : 1.40 REMARK 3 DIHEDRAL ANGLES (DEGREES) : 24.80 REMARK 3 IMPROPER ANGLES (DEGREES) : 0.82 REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : RESTRAINED REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 BULK SOLVENT MODELING. REMARK 3 METHOD USED : FLAT MODEL REMARK 3 KSOL : 0.37 REMARK 3 BSOL : 52.85 REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : PROTEIN_REP.PARAM REMARK 3 PARAMETER FILE 2 : WATER_REP.PARAM REMARK 3 PARAMETER FILE 3 : ION.PARAM REMARK 3 PARAMETER FILE 4 : NULL REMARK 3 TOPOLOGY FILE 1 : PROTEIN.TOP REMARK 3 TOPOLOGY FILE 2 : ION.TOP REMARK 3 TOPOLOGY FILE 3 : WATER.TOP REMARK 3 TOPOLOGY FILE 4 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1KXT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-MAR-02. REMARK 100 THE RCSB ID CODE IS RCSB015448. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 20-NOV-00 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : ESRF REMARK 200 BEAMLINE : ID14-2 REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.98 REMARK 200 MONOCHROMATOR : DIAMOND REMARK 200 OPTICS : DIAMOND REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 4 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : DENZO REMARK 200 DATA SCALING SOFTWARE : CCP4 (SCALA) REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 65792 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.000 REMARK 200 RESOLUTION RANGE LOW (A) : 39.500 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 50.0 REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : 0.07000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 7.0000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.00 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.10 REMARK 200 COMPLETENESS FOR SHELL (%) : 50.0 REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : 0.14000 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: AMORE REMARK 200 STARTING MODEL: PDB ENTRY 1FJH, PDB ENTRY 1QDO REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 49.08 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.42 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: PEG 20000 15%, MALATE IMIDAZOLE REMARK 280 0.2M, PH 8.0, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 143.42500 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: E, F REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 GLY B 26 REMARK 465 TYR B 27 REMARK 465 SER B 112 REMARK 465 SER B 113 REMARK 465 GLY D 26 REMARK 465 TYR D 27 REMARK 465 SER D 112 REMARK 465 SER D 113 REMARK 465 GLY F 26 REMARK 465 TYR F 27 REMARK 465 SER F 112 REMARK 465 SER F 113 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O HOH C 4009 O HOH C 4166 2.04 REMARK 500 N GLU A 78 O HOH A 4218 2.07 REMARK 500 O GLY A 271 O HOH A 4270 2.15 REMARK 500 O ALA B 24 O HOH B 157 2.15 REMARK 500 O HOH A 4012 O HOH A 4270 2.15 REMARK 500 O ALA F 94 O PRO F 100K 2.17 REMARK 500 O HOH B 162 O HOH B 167 2.17 REMARK 500 O PHE B 29 O HOH B 156 2.18 REMARK 500 O HOH E 4386 O HOH E 4425 2.19 REMARK 500 O HIS A 215 O HOH A 4341 2.19 REMARK 500 CD1 LEU E 293 O HOH E 4321 2.19 REMARK 500 O HOH E 4268 O HOH E 4370 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 OD1 ASN E 460 O HOH A 4216 1655 2.14 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 CYS A 70 CA - CB - SG ANGL. DEV. = 6.9 DEGREES REMARK 500 PRO B 100K N - CA - C ANGL. DEV. = 15.6 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER A 8 134.73 -39.30 REMARK 500 TYR A 31 -61.92 -140.43 REMARK 500 MET A 102 -159.08 -109.15 REMARK 500 ASP A 138 -55.26 -2.60 REMARK 500 VAL A 163 44.27 37.21 REMARK 500 LEU A 166 108.00 -59.17 REMARK 500 LEU A 170 3.02 -64.13 REMARK 500 ALA A 224 -124.10 7.08 REMARK 500 HIS A 305 41.92 -60.51 REMARK 500 ASP A 317 49.96 -105.74 REMARK 500 SER A 341 -163.66 -122.52 REMARK 500 HIS A 386 1.63 -63.46 REMARK 500 SER A 414 -110.13 -128.73 REMARK 500 ASN A 460 40.97 -103.40 REMARK 500 PRO A 486 32.77 -60.91 REMARK 500 PHE B 29 -159.13 -84.89 REMARK 500 ASN B 73 -39.57 66.31 REMARK 500 ALA B 75 12.45 -166.45 REMARK 500 ALA B 88 177.45 173.15 REMARK 500 PRO B 100K 4.89 -63.25 REMARK 500 ASN B 101 -55.39 93.93 REMARK 500 SER C 8 126.54 -39.69 REMARK 500 TYR C 31 -57.26 -149.50 REMARK 500 SER C 66 -176.41 -173.73 REMARK 500 HIS C 101 -179.57 -171.46 REMARK 500 MET C 102 -165.08 -121.83 REMARK 500 THR C 114 -14.30 -46.96 REMARK 500 VAL C 163 41.10 35.08 REMARK 500 LEU C 170 3.52 -62.14 REMARK 500 ASN C 218 95.35 -49.15 REMARK 500 ALA C 224 -63.52 -25.14 REMARK 500 SER C 270 26.43 48.44 REMARK 500 ASP C 300 -72.10 -78.38 REMARK 500 ASP C 317 56.48 -108.80 REMARK 500 ALA C 318 -72.42 -36.02 REMARK 500 ILE C 358 129.70 -36.66 REMARK 500 ASN C 364 28.67 48.91 REMARK 500 ASN C 380 40.24 38.84 REMARK 500 SER C 414 -110.00 -121.50 REMARK 500 SER C 437 103.73 -164.72 REMARK 500 PRO C 486 35.91 -70.02 REMARK 500 SER D 7 -158.41 -107.35 REMARK 500 ALA D 14 131.59 -24.80 REMARK 500 SER D 31 29.86 -146.30 REMARK 500 ASN D 73 4.45 59.41 REMARK 500 ALA D 75 -1.63 -149.09 REMARK 500 ASP D 86 1.61 -64.47 REMARK 500 ALA D 88 174.04 175.45 REMARK 500 PRO D 100K 16.51 -63.68 REMARK 500 ASN D 101 -78.05 86.27 REMARK 500 PHE E 17 113.19 -38.30 REMARK 500 TYR E 31 -65.91 -155.91 REMARK 500 SER E 55 98.96 -69.53 REMARK 500 MET E 102 -166.48 -116.17 REMARK 500 CYS E 103 -175.72 -57.64 REMARK 500 VAL E 163 48.01 38.97 REMARK 500 ALA E 224 -98.03 -7.51 REMARK 500 HIS E 305 56.69 -56.04 REMARK 500 THR E 376 5.02 80.97 REMARK 500 ASP E 381 14.87 59.86 REMARK 500 SER E 414 -103.52 -124.85 REMARK 500 ASP E 433 33.67 -88.99 REMARK 500 SER E 437 112.91 -161.42 REMARK 500 PRO E 486 34.59 -67.55 REMARK 500 PHE F 29 -159.79 -122.78 REMARK 500 SER F 31 26.69 -145.35 REMARK 500 ASN F 73 -46.76 66.82 REMARK 500 ALA F 88 175.72 168.56 REMARK 500 ASN F 101 -64.40 49.51 REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH D 119 DISTANCE = 5.40 ANGSTROMS REMARK 525 HOH D 120 DISTANCE = 7.16 ANGSTROMS REMARK 525 HOH D 123 DISTANCE = 5.58 ANGSTROMS REMARK 525 HOH F 124 DISTANCE = 5.14 ANGSTROMS REMARK 525 HOH D 125 DISTANCE = 5.72 ANGSTROMS REMARK 525 HOH D 135 DISTANCE = 5.09 ANGSTROMS REMARK 525 HOH F 142 DISTANCE = 6.59 ANGSTROMS REMARK 525 HOH F 145 DISTANCE = 5.89 ANGSTROMS REMARK 525 HOH B 146 DISTANCE = 5.43 ANGSTROMS REMARK 525 HOH C4046 DISTANCE = 6.35 ANGSTROMS REMARK 525 HOH C4049 DISTANCE = 6.66 ANGSTROMS REMARK 525 HOH D 159 DISTANCE = 7.84 ANGSTROMS REMARK 525 HOH B 161 DISTANCE = 6.38 ANGSTROMS REMARK 525 HOH F 168 DISTANCE = 5.46 ANGSTROMS REMARK 525 HOH B 174 DISTANCE = 5.60 ANGSTROMS REMARK 525 HOH D 176 DISTANCE = 6.71 ANGSTROMS REMARK 525 HOH A4067 DISTANCE = 5.30 ANGSTROMS REMARK 525 HOH C4071 DISTANCE = 5.85 ANGSTROMS REMARK 525 HOH D 183 DISTANCE = 5.37 ANGSTROMS REMARK 525 HOH D 184 DISTANCE = 5.10 ANGSTROMS REMARK 525 HOH B 187 DISTANCE = 5.55 ANGSTROMS REMARK 525 HOH D 190 DISTANCE = 5.89 ANGSTROMS REMARK 525 HOH F 190 DISTANCE = 5.40 ANGSTROMS REMARK 525 HOH B 192 DISTANCE = 6.24 ANGSTROMS REMARK 525 HOH F 195 DISTANCE = 9.24 ANGSTROMS REMARK 525 HOH F 196 DISTANCE = 6.22 ANGSTROMS REMARK 525 HOH D 198 DISTANCE = 7.43 ANGSTROMS REMARK 525 HOH F 203 DISTANCE = 7.38 ANGSTROMS REMARK 525 HOH D 204 DISTANCE = 6.19 ANGSTROMS REMARK 525 HOH D 209 DISTANCE = 5.62 ANGSTROMS REMARK 525 HOH E4104 DISTANCE = 5.21 ANGSTROMS REMARK 525 HOH D 212 DISTANCE = 8.57 ANGSTROMS REMARK 525 HOH F 212 DISTANCE = 5.75 ANGSTROMS REMARK 525 HOH B 213 DISTANCE = 7.76 ANGSTROMS REMARK 525 HOH B 214 DISTANCE = 6.87 ANGSTROMS REMARK 525 HOH C4106 DISTANCE = 5.65 ANGSTROMS REMARK 525 HOH D 217 DISTANCE = 5.81 ANGSTROMS REMARK 525 HOH F 218 DISTANCE = 6.22 ANGSTROMS REMARK 525 HOH B 222 DISTANCE = 9.02 ANGSTROMS REMARK 525 HOH F 222 DISTANCE = 7.77 ANGSTROMS REMARK 525 HOH F 223 DISTANCE = 8.01 ANGSTROMS REMARK 525 HOH A4113 DISTANCE = 5.97 ANGSTROMS REMARK 525 HOH D 224 DISTANCE = 5.70 ANGSTROMS REMARK 525 HOH F 224 DISTANCE = 5.74 ANGSTROMS REMARK 525 HOH F 225 DISTANCE = 5.77 ANGSTROMS REMARK 525 HOH A4115 DISTANCE = 6.05 ANGSTROMS REMARK 525 HOH C4119 DISTANCE = 5.90 ANGSTROMS REMARK 525 HOH D 230 DISTANCE = 8.43 ANGSTROMS REMARK 525 HOH D 231 DISTANCE = 7.96 ANGSTROMS REMARK 525 HOH B 235 DISTANCE = 8.67 ANGSTROMS REMARK 525 HOH C4126 DISTANCE = 5.57 ANGSTROMS REMARK 525 HOH E4129 DISTANCE = 5.75 ANGSTROMS REMARK 525 HOH B 238 DISTANCE = 8.30 ANGSTROMS REMARK 525 HOH B 242 DISTANCE = 6.15 ANGSTROMS REMARK 525 HOH A4155 DISTANCE = 5.25 ANGSTROMS REMARK 525 HOH C4160 DISTANCE = 6.37 ANGSTROMS REMARK 525 HOH C4165 DISTANCE = 8.12 ANGSTROMS REMARK 525 HOH C4166 DISTANCE = 5.36 ANGSTROMS REMARK 525 HOH E4168 DISTANCE = 5.58 ANGSTROMS REMARK 525 HOH A4170 DISTANCE = 5.52 ANGSTROMS REMARK 525 HOH C4202 DISTANCE = 5.07 ANGSTROMS REMARK 525 HOH C4207 DISTANCE = 8.09 ANGSTROMS REMARK 525 HOH C4212 DISTANCE = 7.05 ANGSTROMS REMARK 525 HOH C4214 DISTANCE = 5.40 ANGSTROMS REMARK 525 HOH E4221 DISTANCE = 5.47 ANGSTROMS REMARK 525 HOH E4223 DISTANCE = 6.03 ANGSTROMS REMARK 525 HOH C4224 DISTANCE = 6.33 ANGSTROMS REMARK 525 HOH C4233 DISTANCE = 6.75 ANGSTROMS REMARK 525 HOH C4240 DISTANCE = 7.47 ANGSTROMS REMARK 525 HOH C4241 DISTANCE = 6.50 ANGSTROMS REMARK 525 HOH C4247 DISTANCE = 8.46 ANGSTROMS REMARK 525 HOH C4257 DISTANCE = 5.74 ANGSTROMS REMARK 525 HOH A4263 DISTANCE = 5.24 ANGSTROMS REMARK 525 HOH C4267 DISTANCE = 5.90 ANGSTROMS REMARK 525 HOH C4269 DISTANCE = 7.34 ANGSTROMS REMARK 525 HOH C4277 DISTANCE = 7.87 ANGSTROMS REMARK 525 HOH E4279 DISTANCE = 7.72 ANGSTROMS REMARK 525 HOH A4277 DISTANCE = 6.42 ANGSTROMS REMARK 525 HOH E4285 DISTANCE = 8.11 ANGSTROMS REMARK 525 HOH C4289 DISTANCE = 5.96 ANGSTROMS REMARK 525 HOH C4292 DISTANCE = 6.44 ANGSTROMS REMARK 525 HOH E4300 DISTANCE = 7.74 ANGSTROMS REMARK 525 HOH E4301 DISTANCE = 5.29 ANGSTROMS REMARK 525 HOH C4301 DISTANCE = 6.72 ANGSTROMS REMARK 525 HOH E4303 DISTANCE = 8.69 ANGSTROMS REMARK 525 HOH E4305 DISTANCE = 5.92 ANGSTROMS REMARK 525 HOH E4308 DISTANCE = 7.44 ANGSTROMS REMARK 525 HOH E4309 DISTANCE = 7.06 ANGSTROMS REMARK 525 HOH C4312 DISTANCE = 5.20 ANGSTROMS REMARK 525 HOH C4318 DISTANCE = 5.84 ANGSTROMS REMARK 525 HOH E4323 DISTANCE = 5.29 ANGSTROMS REMARK 525 HOH A4320 DISTANCE = 5.23 ANGSTROMS REMARK 525 HOH A4323 DISTANCE = 5.32 ANGSTROMS REMARK 525 HOH C4325 DISTANCE = 7.88 ANGSTROMS REMARK 525 HOH E4329 DISTANCE = 6.05 ANGSTROMS REMARK 525 HOH E4331 DISTANCE = 9.98 ANGSTROMS REMARK 525 HOH C4331 DISTANCE = 7.97 ANGSTROMS REMARK 525 HOH A4337 DISTANCE = 5.61 ANGSTROMS REMARK 525 HOH C4340 DISTANCE = 6.01 ANGSTROMS REMARK 525 HOH C4341 DISTANCE = 5.26 ANGSTROMS REMARK 525 HOH A4340 DISTANCE = 9.47 ANGSTROMS REMARK 525 HOH C4342 DISTANCE = 7.97 ANGSTROMS REMARK 525 HOH E4348 DISTANCE = 5.85 ANGSTROMS REMARK 525 HOH C4347 DISTANCE = 8.65 ANGSTROMS REMARK 525 HOH E4351 DISTANCE = 8.41 ANGSTROMS REMARK 525 HOH C4361 DISTANCE = 5.25 ANGSTROMS REMARK 525 HOH A4360 DISTANCE = 5.04 ANGSTROMS REMARK 525 HOH A4361 DISTANCE = 6.62 ANGSTROMS REMARK 525 HOH E4365 DISTANCE = 8.63 ANGSTROMS REMARK 525 HOH A4369 DISTANCE = 9.30 ANGSTROMS REMARK 525 HOH E4373 DISTANCE = 5.56 ANGSTROMS REMARK 525 HOH E4375 DISTANCE = 7.48 ANGSTROMS REMARK 525 HOH C4377 DISTANCE = 5.02 ANGSTROMS REMARK 525 HOH C4379 DISTANCE = 5.88 ANGSTROMS REMARK 525 HOH A4382 DISTANCE = 5.41 ANGSTROMS REMARK 525 HOH E4388 DISTANCE = 12.94 ANGSTROMS REMARK 525 HOH C4390 DISTANCE = 10.44 ANGSTROMS REMARK 525 HOH A4393 DISTANCE = 7.87 ANGSTROMS REMARK 525 HOH C4395 DISTANCE = 5.07 ANGSTROMS REMARK 525 HOH A4396 DISTANCE = 7.62 ANGSTROMS REMARK 525 HOH E4401 DISTANCE = 6.47 ANGSTROMS REMARK 525 HOH E4402 DISTANCE = 6.77 ANGSTROMS REMARK 525 HOH E4404 DISTANCE = 7.95 ANGSTROMS REMARK 525 HOH A4405 DISTANCE = 6.29 ANGSTROMS REMARK 525 HOH A4413 DISTANCE = 5.10 ANGSTROMS REMARK 525 HOH A4417 DISTANCE = 6.44 ANGSTROMS REMARK 525 HOH E4428 DISTANCE = 7.02 ANGSTROMS REMARK 525 HOH E4429 DISTANCE = 5.25 ANGSTROMS REMARK 525 HOH E4431 DISTANCE = 8.80 ANGSTROMS REMARK 525 HOH A4428 DISTANCE = 6.75 ANGSTROMS REMARK 525 HOH E4442 DISTANCE = 6.00 ANGSTROMS REMARK 525 HOH E4449 DISTANCE = 7.94 ANGSTROMS REMARK 525 HOH E4455 DISTANCE = 9.68 ANGSTROMS REMARK 525 HOH A4458 DISTANCE = 5.06 ANGSTROMS REMARK 525 HOH A4469 DISTANCE = 6.55 ANGSTROMS REMARK 525 HOH E4476 DISTANCE = 7.39 ANGSTROMS REMARK 525 HOH A4475 DISTANCE = 7.63 ANGSTROMS REMARK 525 HOH E4485 DISTANCE = 8.44 ANGSTROMS REMARK 525 HOH E4490 DISTANCE = 8.06 ANGSTROMS REMARK 525 HOH E4493 DISTANCE = 5.03 ANGSTROMS REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA A4001 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ARG A 158 O REMARK 620 2 ASP A 167 OD2 77.6 REMARK 620 3 HIS A 201 O 82.1 159.0 REMARK 620 4 HOH A4221 O 61.7 94.0 80.7 REMARK 620 5 ASN A 100 OD1 157.6 120.5 80.5 101.6 REMARK 620 6 ASP A 167 OD1 117.0 52.1 137.4 141.7 85.4 REMARK 620 7 HOH A4227 O 121.6 64.0 133.3 78.3 63.9 71.2 REMARK 620 N 1 2 3 4 5 6 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA C4003 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ARG C 158 O REMARK 620 2 ASP C 167 OD1 108.8 REMARK 620 3 ASP C 167 OD2 66.0 50.1 REMARK 620 4 HOH C4141 O 76.8 66.6 80.9 REMARK 620 5 ASN C 100 OD1 161.6 89.0 131.9 107.7 REMARK 620 6 HIS C 201 O 91.2 141.6 156.3 87.8 71.5 REMARK 620 7 HOH C4140 O 114.1 74.2 71.2 140.6 74.2 127.6 REMARK 620 8 HOH C4275 O 80.4 126.0 93.5 156.8 92.8 88.7 54.8 REMARK 620 N 1 2 3 4 5 6 7 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CA E4005 CA REMARK 620 N RES CSSEQI ATOM REMARK 620 1 ASN E 100 OD1 REMARK 620 2 ARG E 158 O 160.3 REMARK 620 3 ASP E 167 OD1 79.7 116.7 REMARK 620 4 ASP E 167 OD2 124.9 74.5 49.1 REMARK 620 5 HIS E 201 O 77.0 83.5 132.4 150.8 REMARK 620 6 HOH E4240 O 104.3 73.7 70.2 79.2 76.2 REMARK 620 7 HOH E4242 O 70.7 123.3 71.4 74.2 134.9 141.5 REMARK 620 N 1 2 3 4 5 6 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA A 4001 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL A 4002 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA C 4003 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL C 4004 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CA E 4005 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CL E 4006 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KXQ RELATED DB: PDB REMARK 900 CAMELID VHH DOMAIN IN COMPLEX WITH PORCINE PANCREATIC ALPHA REMARK 900 -AMYLASE REMARK 900 RELATED ID: 1KXV RELATED DB: PDB REMARK 900 CAMELID VHH DOMAINS IN COMPLEX WITH PORCINE PANCREATIC REMARK 900 ALPHA-AMYLASE REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE DISCREPANCY BETWEEN THE SEQUENCE OF THIS REMARK 999 ENTRY AND THE DATABASE REFERENCE IS EXPLAINED REMARK 999 IN REFERENCE 2 GIVEN ABOVE. REMARK 999 REMARK 999 REMARK 999 AN APPROPRIATE SEQUENCE DATABASE REFERENCE REMARK 999 FOR THE ANTIBODY IMMUNOGLOBULIN VHH FRAGMENT, CHAINS REMARK 999 B, D, AND F WAS NOT AVAILABLE AT THE TIME REMARK 999 OF PROCESSING.