Structure of PDB 2p94 Chain A Binding Site BS01

Receptor Information
>2p94 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 IDME4
InChIInChI=1S/C27H25ClN4O3/c28-21-16-29-24-15-18(10-13-20(21)24)27(35)31-23-6-2-1-5-22(23)30-26(34)17-8-11-19(12-9-17)32-14-4-3-7-25(32)33/h3-4,7-16,22-23,29H,1-2,5-6H2,(H,30,34)(H,31,35)/t22-,23+/m0/s1
InChIKeyPMRPPULYFDNTHJ-XZOQPEGZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[CH]3CCCC[CH]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
CACTVS 3.341Clc1c[nH]c2cc(ccc12)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)c4ccc(cc4)N5C=CC=CC5=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@H]2CCCC[C@H]2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
ACDLabs 10.04O=C1C=CC=CN1c2ccc(cc2)C(=O)NC5CCCCC5NC(=O)c3ccc4c(c3)ncc4Cl
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC2CCCCC2NC(=O)c3ccc4c(c3)[nH]cc4Cl)N5C=CC=CC5=O
FormulaC27 H25 Cl N4 O3
Name3-CHLORO-N-((1R,2S) -2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)CYCLOHEXYL)-1H-INDOLE-6-CARBOXAMIDE
ChEMBLCHEMBL398380
DrugBank
ZINCZINC000016052355
PDB chain2p94 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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PDB2p94 SAR and X-ray structures of enantiopure 1,2-cis-(1R,2S)-cyclopentyldiamine and cyclohexyldiamine derivatives as inhibitors of coagulation Factor Xa
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 D189 A190 Q192 V213 W215 G216 G218 G226 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 D179 A180 Q182 V203 W205 G206 G208 G216 Y218
Annotation score1
Binding affinityMOAD: Ki=0.67nM
PDBbind-CN: -logKd/Ki=9.17,Ki=0.67nM
BindingDB: Ki=0.67nM
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:2p94, PDBe:2p94, PDBj:2p94
PDBsum2p94
PubMed17588746
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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