Structure of PDB 2xh5 Chain A Binding Site BS02

Receptor Information
>2xh5 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 IDX37
InChIInChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)/p+1
InChIKeySNNUMARRAFQOGY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4[nH]ccc34)cc1
OpenEye OEToolkits 1.7.0CC(C)(C)c1ccc(cc1)CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+]
FormulaC22 H30 N5
Name4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
ChEMBL
DrugBank
ZINC
PDB chain2xh5 Chain A Residue 1480 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2xh5 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).
Resolution2.72 Å
Binding residue
(original residue number in PDB)		G161 A179 K181 M229 E230 A232 E236 T292 D293 F439
Binding residue
(residue number reindexed from 1)		G16 A34 K36 M84 E85 A87 E91 T147 D148 F294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,IC50=27nM
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:2xh5, PDBe:2xh5, PDBj:2xh5
PDBsum2xh5
PubMed20151677
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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