Structure of PDB 4jzd Chain H Binding Site BS01

Receptor Information
>4jzd 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 ID1NJ
InChIInChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-13,21,34H,14H2,1-4H3,(H3,29,30)(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1
InChIKeyKPACBFJTZSMBKD-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N
ACDLabs 12.01O=C(O)c3c(c1c(nc(OC)cc1)C(=O)Nc2ccc(C(=[N@H])N)cc2)ccc(C(=O)NC(C(C)(C)C)CO)c3
OpenEye OEToolkits 1.7.6CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(=N)N)OC
CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(\c1ccc(cc1)NC(=O)c2c(ccc(n2)OC)c3ccc(cc3C(=O)O)C(=O)N[C@H](CO)C(C)(C)C)/N
FormulaC28 H31 N5 O6
Name2-{2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ChEMBLCHEMBL2417904
DrugBank
ZINCZINC000014953429
PDB chain4jzd 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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PDB4jzd Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 T151 D189 S190 K192 G193 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 T141 D186 S187 K189 G190 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: ic50=0.005uM
PDBbind-CN: -logKd/Ki=8.30,IC50=5nM
BindingDB: Ki=10nM,IC50=5.0nM
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:4jzd, PDBe:4jzd, PDBj:4jzd
PDBsum4jzd
PubMed23927973
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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