Structure of PDB 2uwp Chain A Binding Site BS01

Receptor Information
>2uwp 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 ID894
InChIInChI=1S/C17H24ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,12,14,19H,4-11H2,1H3/t12-,14-/m0/s1
InChIKeyIAUZEBLXCOCAFL-JSGCOSHPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)CCc3ccc(s3)Cl
ACDLabs 10.04Clc1sc(cc1)CCS(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)CCc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
FormulaC17 H24 Cl N3 O5 S2
Name2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHANESULFONAMIDE
ChEMBLCHEMBL391737
DrugBankDB07277
ZINCZINC000016052247
PDB chain2uwp Chain A Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2uwp Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 Q192 V213 W215 G216 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 A180 Q182 V203 W205 G206 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=154nM
PDBbind-CN: -logKd/Ki=6.81,Ki=154nM
BindingDB: Ki=154nM
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:2uwp, PDBe:2uwp, PDBj:2uwp
PDBsum2uwp
PubMed17420122
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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