Structure of PDB 1w7x Chain H Binding Site BS02

Receptor Information
>1w7x Chain H (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
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 chain1w7x Chain H Residue 1261 [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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PDB1w7x Selective and Orally Bioavailable Phenylglycine Tissue Factor/Factor Viia Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 K60A T99 S170H P170I D189 S190 K192 S195 S214 W215 G216 Q217 G219 C220
Binding residue
(residue number reindexed from 1)		H41 K45 T87 S164 P165 D182 S183 K185 S188 S207 W208 G209 Q210 G211 C212
Annotation score1
Binding affinityMOAD: Ki=0.004uM
PDBbind-CN: -logKd/Ki=8.40,Ki=0.004uM
BindingDB: 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:1w7x, PDBe:1w7x, PDBj:1w7x
PDBsum1w7x
PubMed16213138
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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