Structure of PDB 2uwl Chain A Binding Site BS01

Receptor Information
>2uwl 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 ID895
InChIInChI=1S/C17H22ClN3O5S2/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/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1
InChIKeyACEFOQMQINFMRW-DYCFVMESSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)\C=C\c3ccc(s3)Cl
ACDLabs 10.04Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)C=Cc2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)/C=C/c2sc(Cl)cc2)C1=O)C(=O)N3CCOCC3
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)C=Cc3ccc(s3)Cl
FormulaC17 H22 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}ETHENESULFONAMIDE
ChEMBLCHEMBL220050
DrugBankDB07278
ZINC
PDB chain2uwl Chain A Residue 1245 [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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PDB2uwl Selective and Dual Action Orally Active Inhibitors of Thrombin and Factor Xa.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 D189 A190 Q192 V213 W215 G216 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 D179 A180 Q182 V203 W205 G206 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4nM
BindingDB: Ki=4nM
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:2uwl, PDBe:2uwl, PDBj:2uwl
PDBsum2uwl
PubMed17420122
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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