Structure of PDB 3kqd Chain A Binding Site BS01

Receptor Information
>3kqd 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 IDLGL
InChIInChI=1S/C32H28F3N7O2/c33-32(34,35)28-26-14-17-41(23-12-10-20(11-13-23)25-9-2-1-6-22(25)19-40-15-3-4-16-40)30(43)27(26)42(39-28)24-8-5-7-21(18-24)29-36-31(44)38-37-29/h1-2,5-13,18H,3-4,14-17,19H2,(H2,36,37,38,44)
InChIKeyQNPOXJFBWDKXGC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CN2CCCC2)c3ccc(cc3)N4CCc5c(n(nc5C(F)(F)F)c6cccc(c6)C7=NNC(=O)N7)C4=O
CACTVS 3.352FC(F)(F)c1nn(c2cccc(c2)C3=NNC(=O)N3)c4C(=O)N(CCc14)c5ccc(cc5)c6ccccc6CN7CCCC7
FormulaC32 H28 F3 N7 O2
Name1-(3-(5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-3-YL)PHENYL)-6-(2'-(PYRROLIDIN-1-YLMETHYL)BIPHENYL-4-YL)-3-(TRIFLUOROMETHYL)-5,6-DIHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-7(4H)-ONE
ChEMBLCHEMBL578098
DrugBank
ZINCZINC000001494449
PDB chain3kqd 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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PDB3kqd Phenyltriazolinones as potent factor Xa inhibitors.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		K96 T98 Y99 F174 D189 A190 C191 Q192 W215 G216 G218 C220
Binding residue
(residue number reindexed from 1)		K82 T84 Y85 F162 D179 A180 C181 Q182 W205 G206 G208 C209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.40,Ki=0.40nM
BindingDB: Ki=0.4nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3kqd, PDBe:3kqd, PDBj:3kqd
PDBsum3kqd
PubMed20100660
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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