Structure of PDB 6hjj Chain A Binding Site BS01

Receptor Information
>6hjj Chain A (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEH
QLRREVEIQSHLRHPNILRLYGYFHDATRVYLICEYAPLGTVYRELQKLS
KFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFG
WSVGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQET
YKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANS
SKPSNA
Ligand information
Ligand IDG7T
InChIInChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33)
InChIKeyQTIJDEKGLBXUPB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14
OpenEye OEToolkits 2.0.6Cc1cc(ccc1c2c3c(ncnc3n(n2)C(C)C)N)NC(=O)CCC(=O)c4ccc(c(c4)C(F)(F)F)F
FormulaC26 H24 F4 N6 O2
Name~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide
ChEMBL
DrugBank
ZINC
PDB chain6hjj Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6hjj Type II Kinase Inhibitors Targeting Cys-Gatekeeper Kinases Display Orthogonality with Wild Type and Ala/Gly-Gatekeeper Kinases.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		L139 G140 A160 K162 V174 Q177 L178 E181 A213 L263 A273 F275
Binding residue
(residue number reindexed from 1)		L13 G14 A34 K36 V48 Q51 L52 E55 A87 L137 A147 F149
Annotation score1
Binding affinityMOAD: ic50=1.7uM
PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM
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 T155
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:6hjj, PDBe:6hjj, PDBj:6hjj
PDBsum6hjj
PubMed30239186
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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