Structure of PDB 4yt7 Chain H Binding Site BS01

Receptor Information
>4yt7 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 ID4K1
InChIInChI=1S/C29H31FN6O3/c1-4-38-19-13-22(25(30)24(14-19)39-16(2)3)26(35-18-11-9-17(10-12-18)27(31)32)29-34-15-23(36-29)20-7-5-6-8-21(20)28(33)37/h5-16,26,35H,4H2,1-3H3,(H3,31,32)(H2,33,37)(H,34,36)/t26-/m1/s1
InChIKeyKAQSSNYVMPKBOO-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4C(=O)N)/N
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4C(N)=O
OpenEye OEToolkits 1.9.2CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3C(=O)N)Nc4ccc(cc4)C(=N)N
FormulaC29 H31 F N6 O3
Name2-[2-[(R)-[(4-carbamimidoylphenyl)amino]-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)methyl]-1H-imidazol-4-yl]benzamide
ChEMBL
DrugBank
ZINCZINC000200943509
PDB chain4yt7 Chain H Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yt7 Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		C42 H57 K60A T99 D102 D189 S190 K192 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		C26 H41 K45 T87 D90 D186 S187 K189 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=1.7nM
PDBbind-CN: -logKd/Ki=8.77,Ki=1.7nM
BindingDB: Ki=1.7nM
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:4yt7, PDBe:4yt7, PDBj:4yt7
PDBsum4yt7
PubMed25881820
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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