Structure of PDB 2p93 Chain A Binding Site BS01

Receptor Information
>2p93 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 IDME1
InChIInChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)
InChIKeyUCKHUNHXYMAFQM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1sc(cc1)C(=O)NCCNC(=O)c2ccc(cc2)N3C=CC=CC3=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCNC(=O)c2ccc(s2)Cl)N3C=CC=CC3=O
ACDLabs 10.04O=C(NCCNC(=O)c2ccc(N1C=CC=CC1=O)cc2)c3sc(Cl)cc3
FormulaC19 H16 Cl N3 O3 S
Name5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE
ChEMBLCHEMBL232566
DrugBankDB08173
ZINCZINC000003948690
PDB chain2p93 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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PDB2p93 SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 A190 W215 G216 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 A180 W205 G206 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=1.5nM
PDBbind-CN: -logKd/Ki=8.82,Ki=1.5nM
BindingDB: Ki=1.5nM
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:2p93, PDBe:2p93, PDBj:2p93
PDBsum2p93
PubMed17588746
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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