Structure of PDB 3cqw Chain A Binding Site BS03

Receptor Information
>3cqw Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVA
HTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRER
VFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDF
GLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMM
CGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLG
GGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFT
AQMIERRPHFPQFDYSASS
Ligand information
Ligand IDCQW
InChIInChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18)
InChIKeyYFFJXGRXFASBDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2N3CCc4c(nc[nH]4)C3)Cl
OpenEye OEToolkits 1.5.0c1c(c2c([nH]1)ncnc2[N@]3CCc4c(nc[nH]4)C3)Cl
ACDLabs 10.04Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4
CACTVS 3.341Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
FormulaC12 H11 Cl N6
Name5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
ChEMBLCHEMBL259833
DrugBankDB07585
ZINCZINC000016052800
PDB chain3cqw Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cqw Synthesis and structure based optimization of novel Akt inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A177 M227 A230 E234 E278 M281 D292 F438
Binding residue
(residue number reindexed from 1)		A34 M84 A87 E91 E135 M138 D149 F295
Annotation score1
Binding affinityMOAD: ic50=42nM
PDBbind-CN: -logKd/Ki=7.38,IC50=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) D274 K276 N279 D292 T312
Catalytic site (residue number reindexed from 1) D131 K133 N136 D149 T169
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3cqw, PDBe:3cqw, PDBj:3cqw
PDBsum3cqw
PubMed18456494
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

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