Structure of PDB 3e87 Chain A Binding Site BS02

Receptor Information
>3e87 Chain A (length=323) 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
QSITITPPQRTHFPQFDYSASIR
Ligand information
Ligand IDG95
InChIInChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1
InChIKeyTWYNGDRSMHRPSY-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
CACTVS 3.341NC[CH](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@@H](CN)NC(=O)c2ccc(s2)c3ccnc4c3cc[nH]4
CACTVS 3.341NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
ACDLabs 10.04O=C(c3sc(c1c2c(ncc1)ncc2)cc3)NC(c4ccccc4)CN
FormulaC20 H18 N4 O S
NameN-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
ChEMBL
DrugBankDB07812
ZINCZINC000039187982
PDB chain3e87 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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PDB3e87 Aminofurazans as potent inhibitors of AKT kinase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		G164 V166 A179 K181 Y231 A232 M282 T292 D293 F439
Binding residue
(residue number reindexed from 1)		G19 V21 A34 K36 Y86 A87 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:3e87, PDBe:3e87, PDBj:3e87
PDBsum3e87
PubMed19179070
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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