Structure of PDB 2p95 Chain A Binding Site BS01

Receptor Information
>2p95 Chain A (length=234) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRF
KVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITF
RMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPY
VDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVT
GIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
Ligand information
Ligand IDME5
InChIInChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1
InChIKeyQCPYHSAHOYXXQK-DLBZAZTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCC[C@H]2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
CACTVS 3.341Clc1sc(cc1)C(=O)N[CH]2CCC[CH]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
CACTVS 3.341Clc1sc(cc1)C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c3ccc(cc3)N4C=CC=CC4=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CCCC2NC(=O)c3ccc(s3)Cl)N4C=CC=CC4=O
ACDLabs 10.04O=C(NC3CCCC3NC(=O)c2ccc(N1C=CC=CC1=O)cc2)c4sc(Cl)cc4
FormulaC22 H20 Cl N3 O3 S
Name5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE
ChEMBLCHEMBL233992
DrugBankDB08174
ZINCZINC000016052356
PDB chain2p95 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p95 SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 Q192 V213 W215 G216 G218 C220 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 A180 Q182 V203 W205 G206 G208 C209 Y218
Annotation score1
Binding affinityMOAD: Ki=0.43nM
PDBbind-CN: -logKd/Ki=9.37,Ki=0.43nM
BindingDB: Ki=0.43nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D88 Q182 G183 D184 S185 G186
Enzyme Commision number 3.4.21.6: coagulation factor Xa.
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:2p95, PDBe:2p95, PDBj:2p95
PDBsum2p95
PubMed17588746
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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