Structure of PDB 3unz Chain A Binding Site BS01

Receptor Information
>3unz Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGK
PPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLRE
VLEHPWITANSSK
Ligand information
Ligand ID0BZ
InChIInChI=1S/C17H13FN4O2/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)
InChIKeyDSRXYFSONVBAKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3F
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)F
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3F)n2)cc1
FormulaC17 H13 F N4 O2
Name4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
ChEMBLCHEMBL2170427
DrugBank
ZINCZINC000087613213
PDB chain3unz Chain A Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3unz A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		L139 G140 A160 L194 Y212 A213 G216 R220 L263 V279
Binding residue
(residue number reindexed from 1)		L13 G14 A34 L68 Y86 A87 G90 R94 L137 V153
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Kd=16nM
BindingDB: IC50=3.7nM,Kd=16nM
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
View graph for
Biological Process
External links
PDB RCSB:3unz, PDBe:3unz, PDBj:3unz
PDBsum3unz
PubMed22248356
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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