Structure of PDB 3cs7 Chain A Binding Site BS02

Receptor Information
>3cs7 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 IDLG0
InChIInChI=1S/C28H29F3N4O2/c1-37-22-10-8-21(9-11-22)35-24-23(25(32-35)28(29,30)31)12-17-34(26(24)36)20-6-4-19(5-7-20)27(13-14-27)18-33-15-2-3-16-33/h4-11H,2-3,12-18H2,1H3
InChIKeyVNHRSGCBTKUBAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCN(C3=O)c4ccc(cc4)C5(CC5)CN6CCCC6
CACTVS 3.341COc1ccc(cc1)n2nc(c3CCN(C(=O)c23)c4ccc(cc4)C5(CC5)CN6CCCC6)C(F)(F)F
ACDLabs 10.04FC(F)(F)c6nn(c1ccc(OC)cc1)c5C(=O)N(c2ccc(cc2)C3(CC3)CN4CCCC4)CCc56
FormulaC28 H29 F3 N4 O2
Name1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
ChEMBLCHEMBL461091
DrugBank
ZINCZINC000024980026
PDB chain3cs7 Chain A Residue 298 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cs7 Achieving structural diversity using the perpendicular conformation of alpha-substituted phenylcyclopropanes to mimic the bioactive conformation of ortho-substituted biphenyl P4 moieties: discovery of novel, highly potent inhibitors of Factor Xa.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 A190 C191 Q192 V213 W215 G216 C220
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 A180 C181 Q182 V203 W205 G206 C209
Annotation score1
Binding affinityMOAD: Ki=0.021nM
PDBbind-CN: -logKd/Ki=10.68,Ki=21pM
BindingDB: Ki=0.021nM
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:3cs7, PDBe:3cs7, PDBj:3cs7
PDBsum3cs7
PubMed18550370
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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