Structure of PDB 4b0g Chain A Binding Site BS01

Receptor Information
>4b0g Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLVEHQLR
REVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFD
EQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSV
TLDYLPPEMIEHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRV
EFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSSKPS
Ligand information
Ligand IDVEK
InChIInChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKeyQWRJMSZUKHRINI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2
OpenEye OEToolkits 1.7.6Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5cncn5C)Br
ACDLabs 12.01Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5
FormulaC19 H21 Br N8 O
Name6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
ChEMBLCHEMBL2207506
DrugBank
ZINCZINC000095561272
PDB chain4b0g Chain A Residue 1392 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4b0g Optimization of Imidazo[4,5-B]Pyridine-Based Kinase Inhibitors: Identification of a Dual Flt3/Aurora Kinase Inhibitor as an Orally Bioavailable Preclinical Development Candidate for the Treatment of Acute Myeloid Leukemia.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L139 G140 K141 G142 K143 G145 N146 V147 K162 Y212 A213 G216 L263
Binding residue
(residue number reindexed from 1)		L14 G15 K16 G17 K18 G20 N21 V22 K37 Y83 A84 G87 L134
Annotation score1
Binding affinityMOAD: ic50=0.015uM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D127 K129 E131 N132 D145 T151
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4b0g, PDBe:4b0g, PDBj:4b0g
PDBsum4b0g
PubMed23043539
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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