Structure of PDB 2aei Chain H Binding Site BS02

Receptor Information
>2aei 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 ID03R
InChIInChI=1S/C29H26F2N4O4/c1-17(14-15-18-8-3-2-4-9-18)34-25-23(30)27(38-20-11-7-10-19(16-20)26(32)33)35-28(24(25)31)39-22-13-6-5-12-21(22)29(36)37/h2-13,16-17H,14-15H2,1H3,(H3,32,33)(H,34,35)(H,36,37)/t17-/m0/s1
InChIKeyBUZNVJZUYOBGFM-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)NC(C)CCc4ccccc4)F)N
CACTVS 3.341C[C@@H](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F
CACTVS 3.341C[CH](CCc1ccccc1)Nc2c(F)c(Oc3cccc(c3)C(N)=N)nc(Oc4ccccc4C(O)=O)c2F
OpenEye OEToolkits 1.5.0[H]/N=C(/c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccccc3C(=O)O)F)N[C@@H](C)CCc4ccccc4)F)\N
ACDLabs 10.04O=C(O)c4c(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)NC(C)CCc3ccccc3)cccc4
FormulaC29 H26 F2 N4 O4
Name2-({6-{3-[AMINO(IMINO)METHYL]PHENOXY}-3,5-DIFLUORO-4-[(1-METHYL-3-PHENYLPROPYL)AMINO]-2-PYRIDINYL}OXY)BENZOIC ACID
ChEMBL
DrugBank
ZINCZINC000028524088
PDB chain2aei Chain H Residue 500 [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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PDB2aei The discovery of fluoropyridine-based inhibitors of the Factor VIIa/TF complex.
Resolution2.52 Å
Binding residue
(original residue number in PDB)		H57 T98 P170I D189 S190 C191 K192 G193 S195 S214 W215 G216 Q217 G219 C220
Binding residue
(residue number reindexed from 1)		H41 T86 P169 D186 S187 C188 K189 G190 S192 S211 W212 G213 Q214 G215 C216
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.07,IC50=86nM
BindingDB: IC50=86.0nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2aei, PDBe:2aei, PDBj:2aei
PDBsum2aei
PubMed16125385
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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