Structure of PDB 2jdo Chain A Binding Site BS02

Receptor Information
>2jdo Chain A (length=315) 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
QSITMFEDFDYIADW
Ligand information
Ligand IDI5S
InChIInChI=1S/C20H22ClN3O3S/c21-18-6-4-16(5-7-18)15-27-13-12-22-10-11-24-28(25,26)20-3-1-2-17-14-23-9-8-19(17)20/h1-9,14,22,24H,10-13,15H2
InChIKeyAUHWQSZMVMMRLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Clc1ccc(COCCNCCN[S](=O)(=O)c2cccc3cnccc23)cc1
OpenEye OEToolkits 1.5.0c1cc2cnccc2c(c1)S(=O)(=O)NCCNCCOCc3ccc(cc3)Cl
ACDLabs 10.04Clc1ccc(cc1)COCCNCCNS(=O)(=O)c2cccc3c2ccnc3
FormulaC20 H22 Cl N3 O3 S
NameISOQUINOLINE-5-SULFONIC ACID (2-(2-(4-CHLOROBENZYLOXY)ETHYLAMINO)ETHYL)AMIDE
ChEMBLCHEMBL227381
DrugBankDB07947
ZINCZINC000003986659
PDB chain2jdo 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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PDB2jdo A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
Resolution1.8 Å
Binding residue
(original residue number in PDB)		G159 K160 G161 G164 K165 V166 A179 K181 M229 A232 E279 N280 M282 D293
Binding residue
(residue number reindexed from 1)		G14 K15 G16 G19 K20 V21 A34 K36 M84 A87 E134 N135 M137 D148
Annotation score1
Binding affinityMOAD: ic50=0.23uM
PDBbind-CN: -logKd/Ki=6.64,IC50=0.23uM
BindingDB: IC50=260nM
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:2jdo, PDBe:2jdo, PDBj:2jdo
PDBsum2jdo
PubMed17275837
UniProtP31751|AKT2_HUMAN RAC-beta serine/threonine-protein kinase (Gene Name=AKT2)

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