Structure of PDB 2j34 Chain A Binding Site BS01

Receptor Information
>2j34 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 IDGS6
InChIInChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1
InChIKeyPHLKBODTBJLXRD-WFASDCNBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3cc4ccc(cc4s3)Cl
ACDLabs 10.04O=C(N1CCOCC1)C(N4C(=O)C(NS(=O)(=O)c3sc2cc(Cl)ccc2c3)CC4)C
CACTVS 3.341C[CH](N1CC[CH](N[S](=O)(=O)c2sc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3cc4ccc(cc4s3)Cl
CACTVS 3.341C[C@H](N1CC[C@H](N[S](=O)(=O)c2sc3cc(Cl)ccc3c2)C1=O)C(=O)N4CCOCC4
FormulaC19 H22 Cl N3 O5 S2
Name6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE
ChEMBLCHEMBL217914
DrugBankDB07844
ZINCZINC000014950092
PDB chain2j34 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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PDB2j34 Arylsulfonamides: A Study of the Relationship between Activity and Conformational Preferences for a Series of Factor Xa Inhibitors.
Resolution2.01 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 A190 Q192 V213 W215 G216 G219 G226 I227 Y228
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 A180 Q182 V203 W205 G206 G208 G216 I217 Y218
Annotation score1
Binding affinityMOAD: Ki=15nM
PDBbind-CN: -logKd/Ki=7.82,Ki=15nM
BindingDB: Ki=15nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2j34, PDBe:2j34, PDBj:2j34
PDBsum2j34
PubMed16982192
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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