Structure of PDB 2j95 Chain A Binding Site BS01

Receptor Information
>2j95 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 IDGSX
InChIInChI=1S/C19H22ClN3O5S3/c1-12(18(24)22-8-10-28-11-9-22)23-7-6-13(19(23)25)21-31(26,27)17-5-3-15(30-17)14-2-4-16(20)29-14/h2-5,12-13,21H,6-11H2,1H3/t12-,13-/m0/s1
InChIKeyNAHOZYBRUMVDSR-STQMWFEESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc4sc(c1sc(cc1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3ccc(s3)c4ccc(s4)Cl
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2sc(cc2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc(cc2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3ccc(s3)c4ccc(s4)Cl
FormulaC19 H22 Cl N3 O5 S3
Name5'-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-2,2'-BITHIOPHENE-5-SULFONAMIDE
ChEMBLCHEMBL220171
DrugBank
ZINCZINC000014965148
PDB chain2j95 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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PDB2j95 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.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 F174 A190 Q192 W215 G216 G226 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 F162 A180 Q182 W205 G206 G216 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:2j95, PDBe:2j95, PDBj:2j95
PDBsum2j95
PubMed17338508
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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