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Structure of PDB 2bz6 Chain H Binding Site BS01

Receptor Information
>2bz6 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 ID346
InChIInChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1
InChIKeyPGYOHIAQCFZQDK-AUUYWEPGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)NC(c2cc(cc(c2F)OC3CCOC3)OCC)C(=O)O)N
ACDLabs 10.04O=C(O)C(c2c(F)c(OC1CCOC1)cc(OCC)c2)Nc3ccc(C(=[N@H])N)cc3
CACTVS 3.341CCOc1cc(O[CH]2CCOC2)c(F)c(c1)[CH](Nc3ccc(cc3)C(N)=N)C(O)=O
CACTVS 3.341CCOc1cc(O[C@@H]2CCOC2)c(F)c(c1)[C@@H](Nc3ccc(cc3)C(N)=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)N[C@H](c2cc(cc(c2F)O[C@@H]3CCOC3)OCC)C(=O)O)/N
FormulaC21 H24 F N3 O5
Name(R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO-3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID;
(2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2-FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC ACID
ChEMBL
DrugBankDB04590
ZINCZINC000012504433
PDB chain2bz6 Chain H Residue 1258 [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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PDB2bz6 Dose-Dependant Antithrombotic Activity of an Orally Active Tissue Factor/Factor Viia Inhibitor without Concomitant Enhancement of Bleeding Propensity.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H57 D102 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 D90 D186 S187 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=0.081uM
PDBbind-CN: -logKd/Ki=7.09,Ki=0.081uM
BindingDB: Ki=88nM
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:2bz6, PDBe:2bz6, PDBj:2bz6
PDBsum2bz6
PubMed16621574
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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