HEADER IMMUNE SYSTEM 15-JUN-15 5C2B TITLE ANTI-CXCL13 PARENTAL SCFV - 3B4 COMPND MOL_ID: 1; COMPND 2 MOLECULE: SCFV 3B4 HEAVY CHAIN; COMPND 3 CHAIN: H; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: 3B4 LIGHT CHAIN; COMPND 7 CHAIN: L; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 CELL_LINE: HEK293; SOURCE 6 GENE: IGHV1-69-2; SOURCE 7 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 9 EXPRESSION_SYSTEM_CELL_LINE: HEK293F; SOURCE 10 MOL_ID: 2; SOURCE 11 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 12 ORGANISM_COMMON: HUMAN; SOURCE 13 ORGANISM_TAXID: 9606; SOURCE 14 CELL_LINE: HEK293; SOURCE 15 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 16 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 17 EXPRESSION_SYSTEM_CELL_LINE: HEK293F KEYWDS ANTI-CXCL13, SCFV, IMMUNE SYSTEM EXPDTA X-RAY DIFFRACTION AUTHOR C.TU,J.BARD,L.MOSYAK REVDAT 1 04-NOV-15 5C2B 0 JRNL AUTH C.TU,V.TERRABUBE,A.TAM,W.STOCHAJ,B.FENNELL,L.LIN,M.STAHL, JRNL AUTH 2 E.LAVALLIE,W.SOMERS,W.FINLAY,L.MOSYAK,J.BARD,O.CUNNINGHAM JRNL TITL OPTIMIZATION OF A SCFV-BASED BIOTHERAPEUTIC BY CDR JRNL TITL 2 SIDE-CHAIN CLASH REPAIR JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 1.40 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.8.2_1309 REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.40 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 32.98 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.7 REMARK 3 NUMBER OF REFLECTIONS : 77314 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.180 REMARK 3 R VALUE (WORKING SET) : 0.179 REMARK 3 FREE R VALUE : 0.194 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 4.980 REMARK 3 FREE R VALUE TEST SET COUNT : 3850 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 32.9841 - 4.2633 0.99 2803 147 0.1644 0.1681 REMARK 3 2 4.2633 - 3.3850 0.99 2684 142 0.1439 0.1764 REMARK 3 3 3.3850 - 2.9574 1.00 2667 138 0.1851 0.1981 REMARK 3 4 2.9574 - 2.6871 1.00 2667 139 0.1883 0.2023 REMARK 3 5 2.6871 - 2.4946 1.00 2638 134 0.1944 0.2024 REMARK 3 6 2.4946 - 2.3476 1.00 2637 140 0.1906 0.1683 REMARK 3 7 2.3476 - 2.2300 1.00 2635 139 0.1888 0.1948 REMARK 3 8 2.2300 - 2.1330 1.00 2616 138 0.1752 0.2069 REMARK 3 9 2.1330 - 2.0509 1.00 2650 135 0.1680 0.1656 REMARK 3 10 2.0509 - 1.9801 1.00 2652 136 0.1673 0.1829 REMARK 3 11 1.9801 - 1.9182 1.00 2622 140 0.1746 0.2010 REMARK 3 12 1.9182 - 1.8634 1.00 2615 136 0.1763 0.1793 REMARK 3 13 1.8634 - 1.8143 1.00 2623 140 0.1810 0.2176 REMARK 3 14 1.8143 - 1.7701 1.00 2618 131 0.1856 0.2026 REMARK 3 15 1.7701 - 1.7298 1.00 2581 144 0.1816 0.1777 REMARK 3 16 1.7298 - 1.6930 1.00 2653 133 0.1862 0.2243 REMARK 3 17 1.6930 - 1.6592 1.00 2579 137 0.1827 0.1941 REMARK 3 18 1.6592 - 1.6278 1.00 2627 139 0.1894 0.2203 REMARK 3 19 1.6278 - 1.5988 1.00 2597 136 0.1995 0.2216 REMARK 3 20 1.5988 - 1.5717 1.00 2620 135 0.2012 0.2304 REMARK 3 21 1.5717 - 1.5463 1.00 2571 138 0.2100 0.2503 REMARK 3 22 1.5463 - 1.5225 1.00 2660 144 0.2103 0.2673 REMARK 3 23 1.5225 - 1.5001 1.00 2574 130 0.2172 0.2552 REMARK 3 24 1.5001 - 1.4790 1.00 2615 132 0.2249 0.2523 REMARK 3 25 1.4790 - 1.4590 1.00 2603 142 0.2332 0.2808 REMARK 3 26 1.4590 - 1.4401 1.00 2562 131 0.2460 0.2697 REMARK 3 27 1.4401 - 1.4221 1.00 2620 139 0.2430 0.2748 REMARK 3 28 1.4221 - 1.4049 0.96 2475 135 0.2646 0.2866 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.140 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 19.930 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.006 1976 REMARK 3 ANGLE : 1.067 2716 REMARK 3 CHIRALITY : 0.079 299 REMARK 3 PLANARITY : 0.004 352 REMARK 3 DIHEDRAL : 11.698 729 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 2 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN H REMARK 3 ORIGIN FOR THE GROUP (A): 34.8223 19.1209 11.8111 REMARK 3 T TENSOR REMARK 3 T11: 0.1578 T22: 0.1651 REMARK 3 T33: 0.1405 T12: 0.0167 REMARK 3 T13: 0.0117 T23: 0.0019 REMARK 3 L TENSOR REMARK 3 L11: 1.2805 L22: 4.0172 REMARK 3 L33: 1.6197 L12: -1.5347 REMARK 3 L13: -0.8531 L23: 1.5531 REMARK 3 S TENSOR REMARK 3 S11: -0.0341 S12: -0.0129 S13: -0.1756 REMARK 3 S21: 0.1706 S22: -0.0706 S23: 0.2777 REMARK 3 S31: 0.1808 S32: -0.1303 S33: 0.1030 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN L REMARK 3 ORIGIN FOR THE GROUP (A): 55.1060 14.5684 9.3845 REMARK 3 T TENSOR REMARK 3 T11: 0.0921 T22: 0.0893 REMARK 3 T33: 0.1006 T12: 0.0284 REMARK 3 T13: 0.0122 T23: 0.0072 REMARK 3 L TENSOR REMARK 3 L11: 2.8645 L22: 1.7781 REMARK 3 L33: 1.2041 L12: 0.1904 REMARK 3 L13: -0.4138 L23: -0.3412 REMARK 3 S TENSOR REMARK 3 S11: 0.0628 S12: 0.0247 S13: -0.0222 REMARK 3 S21: -0.0412 S22: -0.0032 S23: 0.1022 REMARK 3 S31: -0.0232 S32: 0.0083 S33: -0.0450 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 5C2B COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUN-15. REMARK 100 THE DEPOSITION ID IS D_1000210636. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 02-AUG-13 REMARK 200 TEMPERATURE (KELVIN) : 80 REMARK 200 PH : 7.5 REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 17-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.0 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : PIXEL REMARK 200 DETECTOR MANUFACTURER : DECTRIS PILATUS 6M REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : SCALA REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 77347 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.405 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 6.500 REMARK 200 R MERGE (I) : 0.03700 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 22.5000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.40 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.48 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 6.70 REMARK 200 R MERGE FOR SHELL (I) : 0.54200 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 3.000 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: MOLREP REMARK 200 STARTING MODEL: E10 REMARK 200 REMARK 200 REMARK: VERY NICE BRICK LIKE REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 66.00 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.60 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: THE CONCENTRATION OF 3B4 WAS 11 MG/ML REMARK 280 IN 20 MM TRIS, PH 7.5 AND 150 MM NACL. EACH DROP CONTAINED 0.15 REMARK 280 UL 3B4 AND 0.15 UL RESERVOIR SOLUTION CONTAINING 100 MM HEPES, REMARK 280 PH 7.5 AND 4300 MM NACL., VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 291K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: C 2 2 21 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -X,Y,-Z+1/2 REMARK 290 4555 X,-Y,-Z REMARK 290 5555 X+1/2,Y+1/2,Z REMARK 290 6555 -X+1/2,-Y+1/2,Z+1/2 REMARK 290 7555 -X+1/2,Y+1/2,-Z+1/2 REMARK 290 8555 X+1/2,-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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 22.45000 REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 22.45000 REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 65.95000 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 66.75000 REMARK 290 SMTRY3 5 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 6 -1.000000 0.000000 0.000000 65.95000 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 66.75000 REMARK 290 SMTRY3 6 0.000000 0.000000 1.000000 22.45000 REMARK 290 SMTRY1 7 -1.000000 0.000000 0.000000 65.95000 REMARK 290 SMTRY2 7 0.000000 1.000000 0.000000 66.75000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 22.45000 REMARK 290 SMTRY1 8 1.000000 0.000000 0.000000 65.95000 REMARK 290 SMTRY2 8 0.000000 -1.000000 0.000000 66.75000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 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 300 REMARK: DIMER CONFIRMED BY GEL FILTRATION 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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 1480 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 11320 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -12.0 KCAL/MOL REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, L 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 375 REMARK 375 SPECIAL POSITION REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL REMARK 375 POSITIONS. REMARK 375 REMARK 375 ATOM RES CSSEQI REMARK 375 HOH H 370 LIES ON A SPECIAL POSITION. REMARK 375 HOH L 713 LIES ON A SPECIAL POSITION. 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 H 131 REMARK 465 SER H 132 REMARK 465 GLY H 133 REMARK 465 GLY H 134 REMARK 465 GLY H 135 REMARK 465 GLY H 136 REMARK 465 SER H 137 REMARK 465 GLY H 138 REMARK 465 GLY H 139 REMARK 465 GLY H 140 REMARK 465 GLY H 141 REMARK 465 SER H 142 REMARK 465 GLN L 1 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 ASP H 104 -158.15 -141.71 REMARK 500 ASP L 28 -94.56 -128.39 REMARK 500 VAL L 53 -48.02 71.56 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 H 484 DISTANCE = 6.36 ANGSTROMS REMARK 525 HOH L 874 DISTANCE = 5.91 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue CL H 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue CL L 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: binding site for residue CL L 602 DBREF1 5C2B H 1 98 UNP A0A0B4J2H0_HUMAN DBREF2 5C2B H A0A0B4J2H0 20 117 DBREF 5C2B H 99 142 PDB 5C2B 5C2B 99 142 DBREF 5C2B L 1 92 UNP P04209 LV211_HUMAN 1 92 DBREF 5C2B L 93 112 PDB 5C2B 5C2B 93 112 SEQADV 5C2B ALA L 12 UNP P04209 GLY 12 CONFLICT SEQADV 5C2B SER L 26 UNP P04209 THR 26 CONFLICT SEQADV 5C2B ALA L 31 UNP P04209 GLY 31 CONFLICT SEQADV 5C2B TRP L 34 UNP P04209 PHE 34 CONFLICT SEQADV 5C2B PHE L 51 UNP P04209 TYR 51 CONFLICT SEQADV 5C2B ASN L 55 UNP P04209 SER 55 CONFLICT SEQADV 5C2B VAL L 60 UNP P04209 ILE 60 CONFLICT SEQADV 5C2B HIS L 62 UNP P04209 ASN 62 CONFLICT SEQRES 1 H 142 GLN VAL GLN LEU VAL GLN SER GLY ALA GLU VAL LYS LYS SEQRES 2 H 142 PRO GLY SER SER VAL LYS VAL SER CYS LYS ALA SER GLY SEQRES 3 H 142 GLY THR PHE SER SER TYR ALA ILE SER TRP VAL ARG GLN SEQRES 4 H 142 ALA PRO GLY GLN GLY LEU GLU TRP MET GLY GLY ILE ILE SEQRES 5 H 142 PRO ILE PHE GLY THR ALA ASN TYR ALA GLN LYS PHE GLN SEQRES 6 H 142 GLY ARG VAL THR ILE THR ALA ASP GLU SER THR SER THR SEQRES 7 H 142 ALA TYR MET GLU LEU SER SER LEU ARG SER GLU ASP THR SEQRES 8 H 142 ALA VAL TYR TYR CYS ALA ARG GLU PRO ASP TYR TYR ASP SEQRES 9 H 142 SER SER GLY TYR TYR PRO ILE ASP ALA PHE ASP ILE TRP SEQRES 10 H 142 GLY GLN GLY THR THR VAL THR VAL SER SER GLY GLY GLY SEQRES 11 H 142 GLY SER GLY GLY GLY GLY SER GLY GLY GLY GLY SER SEQRES 1 L 112 GLN SER ALA LEU THR GLN PRO ALA SER VAL SER ALA SER SEQRES 2 L 112 PRO GLY GLN SER ILE THR ILE SER CYS THR GLY THR SER SEQRES 3 L 112 SER ASP VAL GLY ALA TYR ASP TRP VAL SER TRP TYR GLN SEQRES 4 L 112 GLN HIS PRO GLY LYS ALA PRO LYS LEU LEU ILE PHE ASP SEQRES 5 L 112 VAL ASN ASN ARG PRO SER GLY VAL SER HIS ARG PHE SER SEQRES 6 L 112 GLY SER LYS SER GLY ASN THR ALA SER LEU THR ILE SER SEQRES 7 L 112 GLY LEU GLN ALA GLU ASP GLU ALA ASP TYR TYR CYS SER SEQRES 8 L 112 SER TYR THR ARG ARG ASP THR TYR VAL PHE GLY THR GLY SEQRES 9 L 112 THR LYS VAL THR VAL LEU GLY GLU HET CL H 201 1 HET CL L 601 1 HET CL L 602 1 HETNAM CL CHLORIDE ION FORMUL 3 CL 3(CL 1-) FORMUL 6 HOH *358(H2 O) HELIX 1 AA1 GLN H 62 GLN H 65 5 4 HELIX 2 AA2 GLU H 74 THR H 76 5 3 HELIX 3 AA3 ARG H 87 THR H 91 5 5 HELIX 4 AA4 GLN L 81 GLU L 85 5 5 SHEET 1 AA1 4 GLN H 3 GLN H 6 0 SHEET 2 AA1 4 VAL H 18 SER H 25 -1 O LYS H 23 N VAL H 5 SHEET 3 AA1 4 THR H 78 LEU H 83 -1 O MET H 81 N VAL H 20 SHEET 4 AA1 4 VAL H 68 ASP H 73 -1 N ASP H 73 O THR H 78 SHEET 1 AA2 4 GLU H 10 LYS H 12 0 SHEET 2 AA2 4 THR H 121 VAL H 125 1 O THR H 124 N GLU H 10 SHEET 3 AA2 4 ALA H 92 ASP H 104 -1 N TYR H 94 O THR H 121 SHEET 4 AA2 4 GLY H 107 PRO H 110 -1 O TYR H 109 N TYR H 102 SHEET 1 AA3 5 ALA H 58 TYR H 60 0 SHEET 2 AA3 5 LEU H 45 ILE H 51 -1 N GLY H 50 O ASN H 59 SHEET 3 AA3 5 TYR H 32 GLN H 39 -1 N TRP H 36 O MET H 48 SHEET 4 AA3 5 ALA H 92 ASP H 104 -1 O TYR H 95 N VAL H 37 SHEET 5 AA3 5 ILE H 116 TRP H 117 -1 O ILE H 116 N ARG H 98 SHEET 1 AA4 5 SER L 9 ALA L 12 0 SHEET 2 AA4 5 THR L 105 VAL L 109 1 O THR L 108 N VAL L 10 SHEET 3 AA4 5 ALA L 86 TYR L 93 -1 N ALA L 86 O VAL L 107 SHEET 4 AA4 5 VAL L 35 GLN L 40 -1 N GLN L 40 O ASP L 87 SHEET 5 AA4 5 LYS L 47 ILE L 50 -1 O LEU L 49 N TRP L 37 SHEET 1 AA5 4 SER L 9 ALA L 12 0 SHEET 2 AA5 4 THR L 105 VAL L 109 1 O THR L 108 N VAL L 10 SHEET 3 AA5 4 ALA L 86 TYR L 93 -1 N ALA L 86 O VAL L 107 SHEET 4 AA5 4 TYR L 99 PHE L 101 -1 O VAL L 100 N SER L 92 SHEET 1 AA6 3 ILE L 18 THR L 23 0 SHEET 2 AA6 3 THR L 72 ILE L 77 -1 O ILE L 77 N ILE L 18 SHEET 3 AA6 3 PHE L 64 SER L 69 -1 N SER L 65 O THR L 76 SSBOND 1 CYS H 22 CYS H 96 1555 1555 2.05 SSBOND 2 CYS L 22 CYS L 90 1555 1555 2.05 SITE 1 AC1 2 LYS H 13 SER H 16 SITE 1 AC2 2 LYS L 47 SER L 61 SITE 1 AC3 2 HOH H 322 ALA L 45 CRYST1 131.900 133.500 44.900 90.00 90.00 90.00 C 2 2 21 8 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.007582 0.000000 0.000000 0.00000 SCALE2 0.000000 0.007491 0.000000 0.00000 SCALE3 0.000000 0.000000 0.022272 0.00000