Structure of PDB 2g00 Chain A Binding Site BS01

Receptor Information
>2g00 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 ID4QC
InChIInChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)
InChIKeyPKGPGSWPKRHPKB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O
ACDLabs 10.04FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5
CACTVS 3.341CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O
FormulaC29 H26 F3 N5 O2
Name3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE
ChEMBLCHEMBL222079
DrugBank
ZINCZINC000014950570
PDB chain2g00 Chain A Residue 711 [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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PDB2g00 Discovery of potent, efficacious, and orally bioavailable inhibitors of blood coagulation factor Xa with neutral P1 moieties.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K96 E97 T98 Y99 E146 F174 D189 A190 C191 Q192 V213 W215 G216 G218 C220
Binding residue
(residue number reindexed from 1)		K82 E83 T84 Y85 E135 F162 D179 A180 C181 Q182 V203 W205 G206 G208 C209
Annotation score1
Binding affinityMOAD: Ki=0.18nM
PDBbind-CN: -logKd/Ki=9.74,Ki=0.18nM
BindingDB: Ki=0.18nM
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:2g00, PDBe:2g00, PDBj:2g00
PDBsum2g00
PubMed16963264
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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