Structure of PDB 3uoj Chain B Binding Site BS01
Receptor Information
>3uoj Chain B (length=263) Species:
9606
(Homo sapiens) [
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QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSK
Ligand information
Ligand ID
0C5
InChI
InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
InChIKey
MEKVNSMGVQRYJI-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
ACDLabs 12.01
O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N
OpenEye OEToolkits 1.7.6
c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Formula
C18 H13 N5 O2
Name
4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBL
CHEMBL2170440
DrugBank
ZINC
ZINC000089465252
PDB chain
3uoj Chain B Residue 2 [
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Receptor-Ligand Complex Structure
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PDB
3uoj
A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution
2.9003 Å
Binding residue
(original residue number in PDB)
R137 A213 P214 G216 T217 L263 V279
Binding residue
(residue number reindexed from 1)
R11 A87 P88 G90 T91 L137 V153
Annotation score
1
Binding affinity
BindingDB: IC50=43nM,Kd=51nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1)
D130 K132 E134 N135 D148 T166
Enzyme Commision number
2.7.11.1
: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672
protein kinase activity
GO:0005524
ATP binding
Biological Process
GO:0000212
meiotic spindle organization
GO:0000226
microtubule cytoskeleton organization
GO:0000278
mitotic cell cycle
GO:0006468
protein phosphorylation
GO:0007052
mitotic spindle organization
GO:0007098
centrosome cycle
GO:0007100
mitotic centrosome separation
GO:0051321
meiotic cell cycle
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:3uoj
,
PDBe:3uoj
,
PDBj:3uoj
PDBsum
3uoj
PubMed
22248356
UniProt
O14965
|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)
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