Structure of PDB 2j94 Chain A Binding Site BS01

Receptor Information
>2j94 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 IDG15
InChIInChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1
InChIKeyFKCQUVAGEOSYRU-QWRGUYRKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl
ACDLabs 10.04Clc4sc(c1nc(nn1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl
FormulaC17 H21 Cl N6 O5 S2
Name5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE
ChEMBLCHEMBL220513
DrugBankDB07804
ZINCZINC000016052224
PDB chain2j94 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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PDB2j94 Factor Xa Inhibitors: S1 Binding Interactions of a Series of N-{(3S)-1-[(1S)-1-Methyl-2-Morpholin-4-Yl-2-Oxoethyl]-2-Oxopyrrolidin-3-Yl}Sulfonamides.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 D189 A190 Q192 V213 W215 G216 G219 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 D179 A180 Q182 V203 W205 G206 G208 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=534nM
PDBbind-CN: -logKd/Ki=6.27,Ki=534nM
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:2j94, PDBe:2j94, PDBj:2j94
PDBsum2j94
PubMed17338508
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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