Structure of PDB 3hrf Chain A Binding Site BS02

Receptor Information
>3hrf Chain A (length=285) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKV
PYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKI
GSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDF
GTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQ
LVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKR
LGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDP47
InChIInChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-
InChIKeyLLJYFDRQFPQGNY-QINSGFPZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)CCC(\c2ccccc2)=C\C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)/C(=C\C(=O)O)/CCc2ccc(cc2)Cl
CACTVS 3.341OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccccc2
CACTVS 3.341OC(=O)\C=C(CCc1ccc(Cl)cc1)/c2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=CC(=O)O)CCc2ccc(cc2)Cl
FormulaC17 H15 Cl O2
Name(2Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
ChEMBLCHEMBL539134
DrugBank
ZINCZINC000042923782
PDB chain3hrf Chain A Residue 1374 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hrf Structure and allosteric effects of low-molecular-weight activators on the protein kinase PDK1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K76 K115 I119 R131 T148 L155 F157
Binding residue
(residue number reindexed from 1)		K2 K41 I45 R57 T74 L81 F83
Annotation score1
Binding affinityMOAD: Kd=10.3uM
PDBbind-CN: -logKd/Ki=4.99,Kd=10.3uM
BindingDB: Kd=10300nM,IC50=9.7e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D131 K133 E135 N136 D149 T171
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:3hrf, PDBe:3hrf, PDBj:3hrf
PDBsum3hrf
PubMed19718043
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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