REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : HADDOCK 2.0 REMARK 3 AUTHORS : UTRECHT UNIVERSITY REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINED AS PART OF THE HADDOCK REMARK 3 DOCKING PROTOCOL REMARK 4 REMARK 4 2KH2 COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-09. REMARK 100 THE RCSB ID CODE IS RCSB101111. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 313 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 150 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 400-700 UM [U-13C; U-15N; U- REMARK 210 2H] IL1B, 400-700 UM SCFV, 90% REMARK 210 H2O/10% D2O; 400-700 UM [U- REMARK 210 13C; U-15N; U-2H] SCFV, 400- REMARK 210 700 UM IL1B, 90% H2O/10% D2O; REMARK 210 200-500 UM [U-15N] IL1B, 200- REMARK 210 500 UM SCFV, 90% H2O/10% D2O; REMARK 210 600 UM [U-15N] SCFV, 600 UM REMARK 210 IL1B, 90% H2O/10% D2O; 250 UM REMARK 210 [U-15N] IL1B, 250 UM SCFV, 4 REMARK 210 MG/ML PF1 PHAGE, 90% H2O/10% REMARK 210 D2O; 250 UM [U-15N] SCFV, 250 REMARK 210 UM IL1B, 4 MG/ML PF1 PHAGE, REMARK 210 90% H2O/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D CBCA(CO) REMARK 210 NH; 3D HNCO; 3D HNCA; 3D REMARK 210 HNCACB; 3D 1H-15N NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE; DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : TOPSPIN 2.0, SPARKY 3.110, REMARK 210 HADDOCK 2.0 REMARK 210 METHOD USED : SIMULATED ANNEALING, REMARK 210 MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 77 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 77 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS 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 HG CYS B 151 SG CYS B 225 0.72 REMARK 500 HH21 ARG B 227 HD2 ASP B 236 0.83 REMARK 500 HG CYS B 151 HG CYS B 225 0.88 REMARK 500 SG CYS B 23 HG CYS B 88 0.88 REMARK 500 HE2 GLU A 83 HE ARG A 98 0.99 REMARK 500 SG CYS B 151 HG CYS B 225 1.01 REMARK 500 HG CYS B 23 HG CYS B 88 1.03 REMARK 500 HD2 ASP A 86 HZ3 LYS A 88 1.11 REMARK 500 HE ARG B 61 HD2 ASP B 82 1.12 REMARK 500 HH11 ARG B 196 HD2 ASP B 219 1.14 REMARK 500 HZ3 LYS A 55 HE2 GLU A 113 1.15 REMARK 500 HD2 ASP A 12 HZ1 LYS A 16 1.16 REMARK 500 HD2 ASP A 86 HG2 LYS A 88 1.23 REMARK 500 HB2 ASP A 12 HG21 ILE A 143 1.30 REMARK 500 HZ1 LYS B 172 HE2 GLU B 175 1.32 REMARK 500 HE2 TYR B 49 HA ALA B 55 1.37 REMARK 500 HE2 PHE A 46 HE1 TRP B 92 1.37 REMARK 500 HH TYR A 90 HE2 GLU A 96 1.38 REMARK 500 HD2 ASP B 162 H SER B 182 1.39 REMARK 500 HB2 HIS A 30 HE2 GLU A 128 1.44 REMARK 500 H SER A 152 HD2 ASP B 191 1.48 REMARK 500 HB3 GLN B 168 HE1 TYR B 224 1.49 REMARK 500 HD12 ILE B 180 HB3 ARG B 201 1.49 REMARK 500 HB3 MET B 212 HD22 LEU B 215 1.50 REMARK 500 H HIS A 30 HE2 GLU A 128 1.50 REMARK 500 HG SER A 5 HA SER A 45 1.50 REMARK 500 HE2 GLU A 111 HZ1 LYS A 138 1.51 REMARK 500 HB ILE A 104 HG3 GLU A 111 1.51 REMARK 500 HZ2 LYS A 103 OE1 GLU A 105 1.52 REMARK 500 HZ3 LYS A 109 OD2 ASP A 145 1.53 REMARK 500 HZ2 TRP B 176 HB2 TYR B 179 1.53 REMARK 500 HB VAL A 151 HD2 ASP B 191 1.54 REMARK 500 HA3 GLY B 66 HA PHE B 71 1.55 REMARK 500 HD21 ASN B 85 HE1 TYR B 87 1.56 REMARK 500 HB2 GLU A 96 HD2 PHE A 99 1.56 REMARK 500 HB3 ASP A 35 HE21 GLN A 38 1.56 REMARK 500 HD2 ASP B 162 HA SER B 181 1.57 REMARK 500 HZ3 LYS A 55 OE2 GLU A 113 1.57 REMARK 500 OD2 ASP A 12 HZ1 LYS A 16 1.58 REMARK 500 HH21 ARG B 61 OD1 ASP B 82 1.60 REMARK 500 HG CYS B 23 HG CYS B 88 0.63 REMARK 500 HH21 ARG B 227 HD2 ASP B 236 0.75 REMARK 500 HG CYS B 151 SG CYS B 225 0.76 REMARK 500 HG CYS B 151 HG CYS B 225 0.79 REMARK 500 HE2 GLU A 111 HZ3 LYS A 138 0.82 REMARK 500 HE2 GLU A 83 HE ARG A 98 0.84 REMARK 500 HD2 ASP A 12 HZ1 LYS A 16 0.87 REMARK 500 HH12 ARG B 196 HD2 ASP B 219 0.92 REMARK 500 SG CYS B 151 HG CYS B 225 0.94 REMARK 500 SG CYS B 23 HG CYS B 88 0.94 REMARK 500 REMARK 500 THIS ENTRY HAS 2900 CLOSE CONTACTS 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 1 SER A 21 -73.62 -78.36 REMARK 500 1 GLN A 32 -158.36 -133.99 REMARK 500 1 VAL A 47 -160.38 -78.45 REMARK 500 1 ASN A 107 -114.48 -125.15 REMARK 500 1 HIS B 30 -56.01 75.70 REMARK 500 1 ASN B 31 48.91 -156.63 REMARK 500 1 PRO B 40 104.38 -55.75 REMARK 500 1 ALA B 51 -53.41 71.62 REMARK 500 1 ALA B 84 -176.55 -171.61 REMARK 500 1 SER B 186 105.87 -59.02 REMARK 500 1 ALA B 221 -176.71 -178.22 REMARK 500 1 GLN B 228 -155.16 -94.83 REMARK 500 1 ASN B 229 -3.51 -178.14 REMARK 500 1 LYS B 230 -152.83 -141.69 REMARK 500 2 SER A 21 -69.60 -91.27 REMARK 500 2 SER A 52 -153.02 -154.61 REMARK 500 2 ASP A 54 -39.00 -144.86 REMARK 500 2 ILE A 106 -89.34 -58.25 REMARK 500 2 ASN A 107 -96.86 -102.50 REMARK 500 2 THR A 137 70.17 -119.40 REMARK 500 2 SER B 26 -132.38 -90.15 REMARK 500 2 ASN B 28 101.82 -54.04 REMARK 500 2 HIS B 30 -77.18 71.91 REMARK 500 2 ASN B 31 70.77 -150.93 REMARK 500 2 TYR B 32 54.01 -141.47 REMARK 500 2 PRO B 170 105.72 -56.27 REMARK 500 2 GLN B 228 -158.68 -91.58 REMARK 500 2 ASN B 229 -4.60 -173.67 REMARK 500 2 LYS B 230 -153.06 -144.17 REMARK 500 3 SER A 21 -82.56 -75.24 REMARK 500 3 SER A 52 -158.88 -150.95 REMARK 500 3 ASP A 54 -32.30 -142.80 REMARK 500 3 ASN A 107 -105.97 -147.00 REMARK 500 3 ASN A 119 0.47 83.06 REMARK 500 3 HIS B 30 -70.97 71.78 REMARK 500 3 TYR B 32 57.96 -145.92 REMARK 500 3 ALA B 51 12.97 58.79 REMARK 500 3 LYS B 52 20.23 -161.90 REMARK 500 3 ALA B 84 -177.73 -171.34 REMARK 500 3 PRO B 170 106.74 -57.47 REMARK 500 3 SER B 182 -70.15 -50.17 REMARK 500 3 ALA B 221 -175.67 178.57 REMARK 500 3 GLN B 228 -152.52 -103.04 REMARK 500 3 ASN B 229 4.77 -177.85 REMARK 500 3 LYS B 230 -155.60 -149.62 REMARK 500 4 GLN A 15 32.68 72.41 REMARK 500 4 SER A 21 -86.20 -85.44 REMARK 500 4 GLN A 32 -158.13 -125.92 REMARK 500 4 GLU A 64 16.86 57.35 REMARK 500 4 ASN A 107 -116.32 -145.16 REMARK 500 REMARK 500 THIS ENTRY HAS 1134 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 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,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 18 SER B 76 -31.7 L D WRONG HAND REMARK 500 63 VAL A 58 -25.9 L D WRONG HAND REMARK 500 63 ALA A 59 -32.0 L D WRONG HAND REMARK 500 68 ALA A 1 -32.8 L D WRONG HAND REMARK 500 68 ARG A 4 -30.7 L D WRONG HAND REMARK 500 68 LEU A 6 -28.9 L D WRONG HAND REMARK 500 68 ASN A 7 -30.7 L D WRONG HAND REMARK 500 72 LYS B 205 -29.9 L D WRONG HAND REMARK 500 REMARK 500 REMARK: NULL