Structure of PDB 3uoh Chain B Binding Site BS01
Receptor Information
>3uoh Chain B (length=264) Species:
9606
(Homo sapiens) [
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RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVE
HQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKL
SKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADF
GWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVG
KPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLR
EVLEHPWITANSSK
Ligand information
Ligand ID
0C4
InChI
InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)
InChIKey
NCXZWZMYZVWHNN-UHFFFAOYSA-N
SMILES
Software
SMILES
CACTVS 3.370
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
OpenEye OEToolkits 1.7.6
c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Br
ACDLabs 12.01
O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Br
Formula
C17 H13 Br N4 O2
Name
4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBL
CHEMBL2170435
DrugBank
ZINC
ZINC000087613217
PDB chain
3uoh Chain B Residue 1 [
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Receptor-Ligand Complex Structure
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PDB
3uoh
A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution
2.8002 Å
Binding residue
(original residue number in PDB)
L194 Y212 A213 G216 T217 R220 L263 V279
Binding residue
(residue number reindexed from 1)
L69 Y87 A88 G91 T92 R95 L138 V154
Annotation score
1
Binding affinity
BindingDB: IC50=2.1nM,Kd=13nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1)
D131 K133 E135 N136 D149 T167
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:3uoh
,
PDBe:3uoh
,
PDBj:3uoh
PDBsum
3uoh
PubMed
22248356
UniProt
O14965
|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)
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