Structure of PDB 3e8d Chain A Binding Site BS02

Receptor Information
>3e8d Chain A (length=316) 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
QSITHFPQFDYSASIR
Ligand information
Ligand IDG98
InChIInChI=1S/C24H29N7O3/c1-4-31-17-14-19(33-18(11-13-25)15-8-6-5-7-9-15)27-16(10-12-24(2,3)32)20(17)28-23(31)21-22(26)30-34-29-21/h5-9,14,18,29-30,32H,4,11,13,25-26H2,1-3H3/t18-/m0/s1
InChIKeyLYSNCXJOXXQEIU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCn1c2cc(O[C@@H](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)OC(CCN)c4ccccc4
CACTVS 3.385CCn1c2cc(O[CH](CCN)c3ccccc3)nc(C#CC(C)(C)O)c2nc1C4=C(N)NON4
OpenEye OEToolkits 1.7.6CCn1c2cc(nc(c2nc1C3=C(NON3)N)C#CC(C)(C)O)O[C@@H](CCN)c4ccccc4
ACDLabs 12.01OC(C#Cc3nc(OC(c1ccccc1)CCN)cc2n(c(nc23)C=4NONC=4N)CC)(C)C
FormulaC24 H29 N7 O3
Name4-[2-(4-amino-2,5-dihydro-1,2,5-oxadiazol-3-yl)-6-{[(1S)-3-amino-1-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol
ChEMBL
DrugBank
ZINCZINC000263620726
PDB chain3e8d Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3e8d Aminofurazans as potent inhibitors of AKT kinase
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K160 G164 V166 A179 K181 E200 L204 F227 M229 M282 T292 D293 F439
Binding residue
(residue number reindexed from 1)		K15 G19 V21 A34 K36 E55 L59 F82 M84 M137 T147 D148 F294
Annotation score1
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3e8d, PDBe:3e8d, PDBj:3e8d
PDBsum3e8d
PubMed19179070
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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