Structure of PDB 4jzf Chain H Binding Site BS01

Receptor Information
>4jzf 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 ID1NL
InChIInChI=1S/C28H30N4O7/c1-28(2,3)21(14-33)31-25(35)16-8-9-18(20(13-16)27(37)38)19-10-11-22(39-4)32-23(19)26(36)30-17-7-5-6-15(12-17)24(29)34/h5-13,21,33H,14H2,1-4H3,(H2,29,34)(H,30,36)(H,31,35)(H,37,38)/t21-/m1/s1
InChIKeyQOJVSMMGUMUYEI-OAQYLSRUSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c1cc(ccc1)NC(=O)c3nc(OC)ccc3c2ccc(C(=O)NC(C(C)(C)C)CO)cc2C(=O)O
OpenEye OEToolkits 1.7.6CC(C)(C)[C@@H](CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC
CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O
CACTVS 3.370COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](CO)C(C)(C)C)c(n1)C(=O)Nc3cccc(c3)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C(CO)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3cccc(c3)C(=O)N)OC
FormulaC28 H30 N4 O7
Name2-{2-[(3-carbamoylphenyl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
ChEMBLCHEMBL2417910
DrugBank
ZINCZINC000096283211
PDB chain4jzf 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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PDB4jzf Discovery of nonbenzamidine factor VIIa inhibitors using a biaryl acid scaffold.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		Q40 H57 T151 S190 C191 K192 G193 S195 S214 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		Q24 H41 T141 S187 C188 K189 G190 S192 S211 W212 G213 G215 C216
Annotation score1
Binding affinityMOAD: ic50=0.175uM
PDBbind-CN: -logKd/Ki=6.76,IC50=0.175uM
BindingDB: IC50=175nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4jzf, PDBe:4jzf, PDBj:4jzf
PDBsum4jzf
PubMed23927973
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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