Structure of PDB 4a06 Chain A Binding Site BS02

Receptor Information
>4a06 Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVP
YVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIG
SFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFG
TAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQL
VAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRL
GCEEMEGYGPLKAHPFFESVTWENLHQQTPPKL
Ligand information
Ligand IDA06
InChIInChI=1S/C17H14Cl2N2O2/c18-12-3-1-10(2-4-12)11(8-17(22)23)7-16-20-14-6-5-13(19)9-15(14)21-16/h1-6,9,11H,7-8H2,(H,20,21)(H,22,23)
InChIKeyMOXSMEYUODNXTB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O)Cl
CACTVS 3.385OC(=O)CC(Cc1[nH]c2ccc(Cl)cc2n1)c3ccc(Cl)cc3
FormulaC17 H14 Cl2 N2 O2
Name(3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
ChEMBLCHEMBL1829819
DrugBank
ZINC
PDB chain4a06 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a06 Allosteric Regulation of Protein Kinase Pkczeta by the N-Terminal C1 Domain and Small Compounds to the Pif-Pocket.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		K115 I119 R131 T148 L155 Y156 F157
Binding residue
(residue number reindexed from 1)		K40 I44 R56 T73 L80 Y81 F82
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D130 K132 E134 N135 D148 T170
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
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Biological Process
External links
PDB RCSB:4a06, PDBe:4a06, PDBj:4a06
PDBsum4a06
PubMed22118680
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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