Structure of PDB 3up2 Chain A Binding Site BS01

Receptor Information
>3up2 Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAG
VEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQ
KLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIA
DFGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFL
VGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPM
LREVLEHPWITANSSK
Ligand information
Ligand ID0C8
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-4-2-1-3-13(14)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyVKIURNGMKFWIQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
FormulaC18 H13 F3 N4 O3
Name4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
ChEMBLCHEMBL2170430
DrugBank
ZINCZINC000089465251
PDB chain3up2 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3up2 A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A.
Resolution2.3001 Å
Binding residue
(original residue number in PDB)		R137 L139 G140 V147 A213 G216 R220 L263 A273
Binding residue
(residue number reindexed from 1)		R14 L16 G17 V24 A90 G93 R97 L140 A150
Annotation score1
Binding affinityMOAD: Kd=40nM
PDBbind-CN: -logKd/Ki=7.40,Kd=40nM
BindingDB: IC50=28nM,Kd=40nM
Enzymatic activity
Catalytic site (original residue number in PDB) D256 K258 E260 N261 D274 T292
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T169
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:3up2, PDBe:3up2, PDBj:3up2
PDBsum3up2
PubMed22248356
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

[Back to BioLiP]