Structure of PDB 2x6d Chain A Binding Site BS01

Receptor Information
>2x6d Chain A (length=255) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEEHQLR
REVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFD
EQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSV
HAPSSRCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANT
YQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWI
TANSS
Ligand information
Ligand IDX6D
InChIInChI=1S/C28H30BrClN6O/c29-24-17-31-28-25(26(24)36-11-9-34(10-12-36)18-21-3-7-23(30)8-4-21)32-27(33-28)22-5-1-20(2-6-22)19-35-13-15-37-16-14-35/h1-8,17H,9-16,18-19H2,(H,31,32,33)
InChIKeyIZRXRZKKTJHSGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352Clc1ccc(CN2CCN(CC2)c3c(Br)cnc4[nH]c(nc34)c5ccc(CN6CCOCC6)cc5)cc1
ACDLabs 10.04Clc1ccc(cc1)CN6CCN(c2c(Br)cnc3nc(nc23)c4ccc(cc4)CN5CCOCC5)CC6
OpenEye OEToolkits 1.6.1c1cc(ccc1CN2CCOCC2)c3[nH]c4c(n3)c(c(cn4)Br)N5CCN(CC5)Cc6ccc(cc6)Cl
FormulaC28 H30 Br Cl N6 O
Name6-BROMO-7-[4-(4-CHLOROBENZYL)PIPERAZIN-1-YL]-2-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]-3H-IMIDAZO[4,5-B]PYRIDINE;
CTT137444
ChEMBLCHEMBL1083772
DrugBank
ZINC
PDB chain2x6d Chain A Residue 1391 [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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PDB2x6d Imidazo[4,5-b]pyridine derivatives as inhibitors of Aurora kinases: lead optimization studies toward the identification of an orally bioavailable preclinical development candidate.
Resolution2.796 Å
Binding residue
(original residue number in PDB)		L139 G140 K141 G145 N146 A160 Y212 A213 G216 R220
Binding residue
(residue number reindexed from 1)		L14 G15 K16 G20 N21 A35 Y83 A84 G87 R91
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.92,IC50=12nM
BindingDB: IC50=12nM
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 T159
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:2x6d, PDBe:2x6d, PDBj:2x6d
PDBsum2x6d
PubMed20565112
UniProtO14965|AURKA_HUMAN Aurora kinase A (Gene Name=AURKA)

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