Structure of PDB 2ra0 Chain A Binding Site BS01

Receptor Information
>2ra0 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 IDJNJ
InChIInChI=1S/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)
InChIKeyMGUDDBRJHXFTEY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O
ACDLabs 10.04Fc2cc(n1ccnc1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc5c(onc5N)cc6
OpenEye OEToolkits 1.5.0CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N
FormulaC27 H22 F2 N8 O2
Name1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide;
1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide
ChEMBLCHEMBL398870
DrugBank
ZINCZINC000016052516
PDB chain2ra0 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2ra0 7-fluoroindazoles as potent and selective inhibitors of factor xa.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		E97 T98 Y99 E146 D189 A190 C191 Q192 W215 G216 C220
Binding residue
(residue number reindexed from 1)		E83 T84 Y85 E135 D179 A180 C181 Q182 W205 G206 C209
Annotation score1
Binding affinityMOAD: Ki=15.9nM
PDBbind-CN: -logKd/Ki=7.80,Ki=15.9nM
BindingDB: Ki=15.9nM
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:2ra0, PDBe:2ra0, PDBj:2ra0
PDBsum2ra0
PubMed18159923
UniProtP00742|FA10_HUMAN Coagulation factor X (Gene Name=F10)

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