Structure of PDB 2x39 Chain A Binding Site BS02

Receptor Information
>2x39 Chain A (length=317) 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
QSITQEMFEDFDYIADW
Ligand information
Ligand IDX39
InChIInChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
InChIKeyXQPFDQVEBGYLHB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl
ACDLabs 10.04Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4
CACTVS 3.352NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NCc4ccc(Cl)cc4
FormulaC19 H21 Cl N6 O
Name4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
ChEMBLCHEMBL598194
DrugBank
ZINCZINC000038224982
PDB chain2x39 Chain A Residue 1480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2x39 Discovery of 4-Amino-1-(7H-Pyrrolo[2,3-D]Pyrimidin-4-Yl)Piperidine-4-Carboxamides as Selective, Orally Active Inhibitors of Protein Kinase B (Akt).
Resolution1.93 Å
Binding residue
(original residue number in PDB)		G161 G164 V166 A179 K181 M229 E230 A232 E236 M282 D293 F439
Binding residue
(residue number reindexed from 1)		G16 G19 V21 A34 K36 M84 E85 A87 E91 M137 D148 F294
Annotation score1
Binding affinityMOAD: ic50=2.2nM
PDBbind-CN: -logKd/Ki=8.66,IC50=2.2nM
BindingDB: IC50=2.2nM
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:2x39, PDBe:2x39, PDBj:2x39
PDBsum2x39
PubMed20151677
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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