Structure of PDB 1wqv Chain H Binding Site BS02

Receptor Information
>1wqv Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand IDPSM
InChIInChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1
InChIKeyAIIJKVORRBMJHS-RRQGHBQHSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC[S](=O)(=O)N[CH]([CH](C)O)C(=O)N[CH](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
CACTVS 3.370CCC[S](=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)NC(C(C)O)C(=O)NC(CCSC)C(=O)NCc1ccc(cc1)C(=N)N
ACDLabs 12.01O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCSC)C(O)C)CCC
OpenEye OEToolkits 1.7.0CCCS(=O)(=O)N[C@H]([C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(=N)N
FormulaC20 H33 N5 O5 S2
NameN-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE;
N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID
ChEMBL
DrugBankDB04767
ZINCZINC000012504502
PDB chain1wqv Chain H Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1wqv Crystal structure of human factor VIIa/tissue factor in complex with peptide mimetic inhibitor
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 T98 T99 D189 S190 C191 K192 S195 V213 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 T86 T87 D186 S187 C188 K189 S192 V210 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: ic50=130nM
PDBbind-CN: -logKd/Ki=6.89,IC50=130nM
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1wqv, PDBe:1wqv, PDBj:1wqv
PDBsum1wqv
PubMed15504346
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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