Structure of PDB 1w8b Chain H Binding Site BS02

Receptor Information
>1w8b Chain H (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGTALELMVLNVPRLMTQD
CLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLT
GIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID413
InChIInChI=1S/C31H30N4O5/c1-39-26-18-23(14-17-25(26)40-19-20-8-4-2-5-9-20)27(34-24-15-12-22(13-16-24)29(32)33)30(36)35-28(31(37)38)21-10-6-3-7-11-21/h2-18,27-28,34H,19H2,1H3,(H3,32,33)(H,35,36)(H,37,38)/t27-,28+/m1/s1
InChIKeyWGEGXJPYFSZDMU-IZLXSDGUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(ccc1OCc2ccccc2)C(C(=O)NC(c3ccccc3)C(=O)O)Nc4ccc(cc4)C(=N)N
ACDLabs 10.04O=C(O)C(c1ccccc1)NC(=O)C(c3cc(OC)c(OCc2ccccc2)cc3)Nc4ccc(C(=[N@H])N)cc4
CACTVS 3.341COc1cc(ccc1OCc2ccccc2)[C@@H](Nc3ccc(cc3)C(N)=N)C(=O)N[C@H](C(O)=O)c4ccccc4
OpenEye OEToolkits 1.5.0COc1cc(ccc1OCc2ccccc2)[C@H](C(=O)N[C@@H](c3ccccc3)C(=O)O)Nc4ccc(cc4)C(=N)N
CACTVS 3.341COc1cc(ccc1OCc2ccccc2)[CH](Nc3ccc(cc3)C(N)=N)C(=O)N[CH](C(O)=O)c4ccccc4
FormulaC31 H30 N4 O5
Name(S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4-CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC ACID
ChEMBLCHEMBL178616
DrugBank
ZINCZINC000003932449
PDB chain1w8b Chain H Residue 1259 [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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PDB1w8b Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors
Resolution3.0 Å
Binding residue
(original residue number in PDB)		H57 G97 T99 P170I D189 S190 K192 S195 V213 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 G85 T87 P162 D179 S180 K182 S185 V203 S204 W205 G206 G208
Annotation score1
Binding affinityBindingDB: Ki=4nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1w8b, PDBe:1w8b, PDBj:1w8b
PDBsum1w8b
PubMed16213138
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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