Structure of PDB 4ish Chain H Binding Site BS01

Receptor Information
>4ish 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 ID1GE
InChIInChI=1S/C31H27N3O4/c1-38-27-15-22(21(14-26(27)35)16-6-8-17(9-7-16)31(36)37)29-24-12-18-4-2-3-5-20(18)28(24)23-13-19(30(32)33)10-11-25(23)34-29/h2-11,13-15,24,28-29,34-35H,12H2,1H3,(H3,32,33)(H,36,37)/t24-,28-,29+/m1/s1
InChIKeyUZOHOGNUODEPEP-USOMCTOXSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc([CH]2Nc3ccc(cc3[CH]4[CH]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
OpenEye OEToolkits 1.7.6COc1cc(c(cc1O)c2ccc(cc2)C(=O)O)C3C4Cc5ccccc5C4c6cc(ccc6N3)C(=N)N
ACDLabs 12.01O=C(O)c1ccc(cc1)c2cc(O)c(OC)cc2C6Nc3ccc(C(=[N@H])N)cc3C5c4ccccc4CC56
CACTVS 3.370COc1cc([C@@H]2Nc3ccc(cc3[C@@H]4[C@H]2Cc5ccccc45)C(N)=N)c(cc1O)c6ccc(cc6)C(O)=O
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc2c(c1)[C@H]3c4ccccc4C[C@H]3[C@@H](N2)c5cc(c(cc5c6ccc(cc6)C(=O)O)O)OC)/N
FormulaC31 H27 N3 O4
Name2'-[(6R,6aR,11bR)-2-carbamimidoyl-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinolin-6-yl]-5'-hydroxy-4'-methoxybiphenyl-4-carboxylic acid
ChEMBLCHEMBL2409314
DrugBank
ZINCZINC000014210440
PDB chain4ish Chain H Residue 301 [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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PDB4ish Discovery and gram-scale synthesis of BMS-593214, a potent, selective FVIIa inhibitor.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 D186 S187 C188 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=1.9nM
PDBbind-CN: -logKd/Ki=8.72,Ki=1.9nM
BindingDB: Ki=1.9nM
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:4ish, PDBe:4ish, PDBj:4ish
PDBsum4ish
PubMed23478148
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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