Structure of PDB 4yt6 Chain H Binding Site BS01

Receptor Information
>4yt6 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 ID4JY
InChIInChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
InChIKeyFEJKACPKVXNBAK-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCOc1cc(c(c(c1)OC(C)C)F)C(c2[nH]cc(n2)c3ccccc3)Nc4ccc(cc4)C(=N)N
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
CACTVS 3.385CCOc1cc(OC(C)C)c(F)c(c1)[C@@H](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
OpenEye OEToolkits 1.9.2[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)OC(C)C)OCC)c3[nH]cc(n3)c4ccccc4)/N
FormulaC28 H30 F N5 O2
Name4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
ChEMBL
DrugBank
ZINCZINC000142787131
PDB chain4yt6 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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PDB4yt6 Design and synthesis of potent, selective phenylimidazole-based FVIIa inhibitors.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		L41 C42 H57 T99 D102 D189 S190 C191 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		L25 C26 H41 T87 D90 D186 S187 C188 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=11nM
PDBbind-CN: -logKd/Ki=7.96,Ki=11nM
BindingDB: Ki=11nM
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:4yt6, PDBe:4yt6, PDBj:4yt6
PDBsum4yt6
PubMed25881820
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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