Structure of PDB 3m36 Chain A Binding Site BS01

Receptor Information
>3m36 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 IDM35
InChIInChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
InChIKeyZLUOAFAJSUPHOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[S](=O)(=O)c1ccccc1c2ccc(NC(=O)c3cc(nn3c4cccc(CN)c4)C(F)(F)F)c(F)c2
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1ccccc1c2ccc(c(c2)F)NC(=O)c3cc(nn3c4cccc(c4)CN)C(F)(F)F
ACDLabs 12.01O=S(=O)(c1ccccc1c2ccc(c(F)c2)NC(=O)c4cc(nn4c3cccc(c3)CN)C(F)(F)F)C
FormulaC25 H20 F4 N4 O3 S
Name1-[3-(aminomethyl)phenyl]-N-[3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
ChEMBLCHEMBL176140
DrugBank
ZINCZINC000001490578
PDB chain3m36 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3m36 Discovery of 1-(2-Aminomethylphenyl)-3-trifluoromethyl-N-[3-fluoro-2'-(aminosulfonyl)[1,1'-biphenyl)]-1H-pyrazole-5-carboxyamide (DPC602), a Potent, Selective, and Orally Bioavailable Factor Xa Inhibitor
Resolution2.15 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 R143 F174 D189 A190 C191 Q192 S195 V213 W215 G216 G218 C220
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 R132 F162 D179 A180 C181 Q182 S185 V203 W205 G206 G208 C209
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=9.82,Ki=0.15nM
BindingDB: Ki=0.15nM,IC50=2.4nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3m36, PDBe:3m36, PDBj:3m36
PDBsum3m36
PubMed14640539
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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