Structure of PDB 3kqb Chain A Binding Site BS01

Receptor Information
>3kqb 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 IDLGJ
InChIInChI=1S/C26H18F4N6O4S/c1-41(39,40)21-8-3-2-7-17(21)14-9-10-19(18(27)12-14)31-24(37)20-13-22(26(28,29)30)35-36(20)16-6-4-5-15(11-16)23-32-25(38)34-33-23/h2-13H,1H3,(H,31,37)(H2,32,33,34,38)
InChIKeyYIHPFOJBRPDMES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F
CACTVS 3.352C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(c4)C5=NNC(=O)N5)C(F)(F)F)c(F)c2
FormulaC26 H18 F4 N6 O4 S
NameN-(3-FLUORO-2'-(METHYLSULFONYL)BIPHENYL-4-YL)-1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
ChEMBLCHEMBL591955
DrugBank
ZINCZINC000001551487
PDB chain3kqb 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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PDB3kqb Phenyltriazolinones as potent factor Xa inhibitors.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 R143 F174 D189 A190 C191 Q192 S195 W215 G216 G218 C220 G226
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 R132 F162 D179 A180 C181 Q182 S185 W205 G206 G208 C209 G216
Annotation score1
Binding affinityMOAD: Ki=0.5nM
PDBbind-CN: -logKd/Ki=9.30,Ki=0.5nM
BindingDB: Ki=0.5nM
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
View graph for
Biological Process
External links
PDB RCSB:3kqb, PDBe:3kqb, PDBj:3kqb
PDBsum3kqb
PubMed20100660
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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