Structure of PDB 2uw9 Chain A Binding Site BS02

Receptor Information
>2uw9 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 IDGVP
InChIInChI=1S/C20H20ClN3/c21-19-7-5-18(6-8-19)20(9-11-22-12-10-20)17-3-1-15(2-4-17)16-13-23-24-14-16/h1-8,13-14,22H,9-12H2,(H,23,24)
InChIKeyLZMOSYUFVYJEPY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)C4(c3ccc(c2cnnc2)cc3)CCNCC4
OpenEye OEToolkits 1.5.0c1cc(ccc1c2c[nH]nc2)C3(CCNCC3)c4ccc(cc4)Cl
CACTVS 3.341Clc1ccc(cc1)C2(CCNCC2)c3ccc(cc3)c4c[nH]nc4
FormulaC20 H20 Cl N3
Name4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE
ChEMBLCHEMBL428462
DrugBankDB07859
ZINCZINC000014961002
PDB chain2uw9 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

[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]
PDB2uw9 Identification of Inhibitors of Protein Kinase B Using Fragment-Based Lead Discovery.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G159 G161 G164 K165 V166 A179 K181 Y231 A232 E236 E279 M282 T292 D293
Binding residue
(residue number reindexed from 1)		G14 G16 G19 K20 V21 A34 K36 Y86 A87 E91 E134 M137 T147 D148
Annotation score1
Binding affinityBindingDB: IC50=18nM
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:2uw9, PDBe:2uw9, PDBj:2uw9
PDBsum2uw9
PubMed17451234
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

[Back to BioLiP]