Structure of PDB 4a07 Chain A Binding Site BS03

Receptor Information
>4a07 Chain A (length=284) 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
GCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDAZ7
InChIInChI=1S/C17H13Cl3N2O2/c18-11-3-1-9(2-4-11)10(6-16(23)24)5-15-21-14-8-12(19)7-13(20)17(14)22-15/h1-4,7-8,10H,5-6H2,(H,21,22)(H,23,24)/t10-/m0/s1
InChIKeyWMLLAHSMFYNLLO-JTQLQIEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C[CH](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1[C@@H](Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl
OpenEye OEToolkits 1.9.2c1cc(ccc1C(Cc2[nH]c3c(n2)cc(cc3Cl)Cl)CC(=O)O)Cl
CACTVS 3.385OC(=O)C[C@H](Cc1[nH]c2c(Cl)cc(Cl)cc2n1)c3ccc(Cl)cc3
ACDLabs 12.01Clc1ccc(cc1)C(CC(=O)O)Cc3nc2cc(Cl)cc(Cl)c2n3
FormulaC17 H13 Cl3 N2 O2
Name(3S)-3-(4-CHLOROPHENYL)-4-(5,7-DICHLORO-1H-BENZIMIDAZOL-2-YL)BUTANOIC ACID
ChEMBL
DrugBank
ZINCZINC000072116819
PDB chain4a07 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4a07 Allosteric Regulation of Protein Kinase Pkczeta by the N-Terminal C1 Domain and Small Compounds to the Pif-Pocket.
Resolution1.85 Å
Binding residue
(original residue number in PDB)
L168 R172 G278 L279 P280
Binding residue
(residue number reindexed from 1)
L93 R97 G203 L204 P205
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

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Molecular Function

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Biological Process
External links
PDB RCSB:4a07, PDBe:4a07, PDBj:4a07
PDBsum4a07
PubMed22118680
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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