Structure of PDB 1nfw Chain A Binding Site BS02

Receptor Information
>1nfw 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 IDRRR
InChIInChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+
InChIKeyPLWVUIRWJVKSSD-XBXARRHUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4
OpenEye OEToolkits 1.5.0c1cc(sc1\C=C\S(=O)(=O)[N@]2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl
CACTVS 3.341Clc1sc(cc1)C=C[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
CACTVS 3.341Clc1sc(cc1)/C=C/[S](=O)(=O)N2CCN(Cc3[nH]c4ccncc4c3)C(=O)C2
OpenEye OEToolkits 1.5.0c1cc(sc1C=CS(=O)(=O)N2CCN(C(=O)C2)Cc3cc4cnccc4[nH]3)Cl
FormulaC18 H17 Cl N4 O3 S2
Name4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE
ChEMBL
DrugBankDB08488
ZINCZINC000006183120
PDB chain1nfw Chain A Residue 301 [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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PDB1nfw Molecular structures of human Factor Xa complexed with ketopiperazine inhibitors: preference for a neutral group in the S1 pocket.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y99 F174 D189 A190 Q192 V213 W215 G216 E217 G218 C220 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		Y85 F162 D179 A180 Q182 V203 W205 G206 E207 G208 C209 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=1.1nM
PDBbind-CN: -logKd/Ki=8.96,Ki=1.1nM
BindingDB: Ki=1.1nM
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:1nfw, PDBe:1nfw, PDBj:1nfw
PDBsum1nfw
PubMed12593649
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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