Structure of PDB 3cqu Chain A Binding Site BS02

Receptor Information
>3cqu 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
AQMSERRPHFPQFDYSASS
Ligand information
Ligand IDCQU
InChIInChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20)
InChIKeyOKGCSZUKOGMZAL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4
CACTVS 3.341Cc1[nH]c(nn1)c2ccccc2Nc3ncnc4[nH]ccc34
OpenEye OEToolkits 1.5.0Cc1[nH]c(nn1)c2ccccc2Nc3c4cc[nH]c4ncn3
FormulaC15 H13 N7
NameN-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL428963
DrugBankDB07584
ZINCZINC000016052801
PDB chain3cqu Chain A Residue 999 [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]
PDB3cqu Synthesis and structure based optimization of novel Akt inhibitors
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L156 F161 V164 A177 E228 Y229 A230 E234 M281 T291 D292 F438
Binding residue
(residue number reindexed from 1)		L13 F18 V21 A34 E85 Y86 A87 E91 M138 T148 D149 F295
Annotation score1
Binding affinityMOAD: ic50=151nM
PDBbind-CN: -logKd/Ki=6.82,IC50=151nM
BindingDB: IC50=151nM
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
View graph for
Biological Process
External links
PDB RCSB:3cqu, PDBe:3cqu, PDBj:3cqu
PDBsum3cqu
PubMed18456494
UniProtP31749|AKT1_HUMAN RAC-alpha serine/threonine-protein kinase (Gene Name=AKT1)

[Back to BioLiP]