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Structure of PDB 2c4f Chain H Binding Site BS02

Receptor Information
>2c4f 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 IDGIL
InChIInChI=1S/C30H35F2N5O5/c1-15(2)14-35-27(38)19-10-11-22(21(13-19)30(39)40)42-29-24(32)25(37(16(3)4)17(5)6)23(31)28(36-29)41-20-9-7-8-18(12-20)26(33)34/h7-13,15-17H,14H2,1-6H3,(H3,33,34)(H,35,38)(H,39,40)
InChIKeyJLWMMYZWEHHTFF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)/N
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)Oc2c(c(c(c(n2)Oc3ccc(cc3C(=O)O)C(=O)NCC(C)C)F)N(C(C)C)C(C)C)F)N
ACDLabs 10.04O=C(NCC(C)C)c3ccc(Oc2nc(Oc1cc(C(=[N@H])N)ccc1)c(F)c(c2F)N(C(C)C)C(C)C)c(C(=O)O)c3
CACTVS 3.341CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(c3)C(N)=N)c(F)c(N(C(C)C)C(C)C)c2F)c(c1)C(O)=O
FormulaC30 H35 F2 N5 O5
Name2-{[6-{3-[AMINO(IMINO)METHYL]PHENOXY}-4-(DIISOPROPYLAMINO)-3,5-DIFLUOROPYRIDIN-2-YL]OXY}-5-[(ISOBUTYLAMINO)CARBONYL]BEN ZOIC ACID;
PD0297121
ChEMBLCHEMBL1182001
DrugBank
ZINCZINC000016051852
PDB chain2c4f Chain H Residue 302 [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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PDB2c4f The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex--Part 2
Resolution1.72 Å
Binding residue
(original residue number in PDB)		H57 T99 D189 S190 K192 G193 S195 V213 S214 W215 G216
Binding residue
(residue number reindexed from 1)		H41 T87 D186 S187 K189 G190 S192 V210 S211 W212 G213
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=20nM
BindingDB: IC50=20nM
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:2c4f, PDBe:2c4f, PDBj:2c4f
PDBsum2c4f
PubMed16289811
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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