Structure of PDB 3d0e Chain B Binding Site BS01

Receptor Information
>3d0e Chain B (length=324) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVA
HTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRER
VFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFG
LCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMC
GRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGG
GPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTA
QSITITPPDQRTHFPQFDYSASIR
Ligand information
Ligand IDG93
InChIInChI=1S/C21H27N7O3/c1-4-28-18-15(30-12-13-6-5-9-23-10-13)11-24-14(7-8-21(2,3)29)16(18)25-20(28)17-19(22)27-31-26-17/h11,13,23,29H,4-6,9-10,12H2,1-3H3,(H2,22,27)/t13-/m0/s1
InChIKeyKGPGFQWBCSZGEL-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCn1c(nc2c(ncc(OC[C@H]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
CACTVS 3.370CCn1c(nc2c(ncc(OC[CH]3CCCNC3)c12)C#CC(C)(C)O)c4nonc4N
ACDLabs 12.01n1onc(N)c1c2nc4c(n2CC)c(OCC3CCCNC3)cnc4C#CC(O)(C)C
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OCC4CCCNC4
OpenEye OEToolkits 1.7.0CCn1c2c(cnc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H]4CCCNC4
FormulaC21 H27 N7 O3
Name4-{2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-[(3S)-piperidin-3-ylmethoxy]-1H-imidazo[4,5-c]pyridin-4-yl}-2-methylbut-3 -yn-2-ol;
GSK690693
ChEMBLCHEMBL494089
DrugBankDB12745
ZINCZINC000034285211
PDB chain3d0e Chain B Residue 2 [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]
PDB3d0e Identification of 4-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a novel inhibitor of AKT kinase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V166 A179 K181 E200 L204 F227 M229 Y231 A232 E236 E279 M282 D293 F294 F439 F443
Binding residue
(residue number reindexed from 1)		V21 A34 K36 E55 L59 F82 M84 Y86 A87 E91 E134 M137 D148 F149 F294 F298
Annotation score1
Binding affinityMOAD: ic50=13nM
BindingDB: IC50=13nM,Kd=2.1nM,Ki=4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D275 K277 N280 D293 T313
Catalytic site (residue number reindexed from 1) D130 K132 N135 D148 T168
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:3d0e, PDBe:3d0e, PDBj:3d0e
PDBsum3d0e
PubMed18800763
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

[Back to BioLiP]