Structure of PDB 4ct1 Chain A Binding Site BS02

Receptor Information
>4ct1 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]
KKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKIVEKRHVHKENKIP
YVQREKDVMSRLDHPFFVKLYFCFQDDEKLYLGLSYAKNGELLKYIRKIG
SFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFG
TAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQL
VAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRL
GCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand ID31S
InChIInChI=1S/C23H19ClO2/c24-22-14-7-17(8-15-22)6-9-21(16-23(25)26)20-12-10-19(11-13-20)18-4-2-1-3-5-18/h1-5,7-8,10-16H,6,9H2,(H,25,26)/b21-16-
InChIKeyKXEKGLNMBLODQT-PGMHBOJBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)C=C(CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)C(=CC(=O)O)CCc3ccc(cc3)Cl
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cc2)/C(=C\C(=O)O)/CCc3ccc(cc3)Cl
CACTVS 3.385OC(=O)\C=C(\CCc1ccc(Cl)cc1)c2ccc(cc2)c3ccccc3
ACDLabs 12.01Clc1ccc(cc1)CCC(\c3ccc(c2ccccc2)cc3)=C\C(=O)O
FormulaC23 H19 Cl O2
Name(2Z)-3-(biphenyl-4-yl)-5-(4-chlorophenyl)pent-2-enoic acid;
PS315
ChEMBL
DrugBank
ZINCZINC000098208375
PDB chain4ct1 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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PDB4ct1 Molecular Mechanism of Regulation of the Atypical Protein Kinase C by N-Terminal Domains and an Allosteric Small Compound.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V127 E130 K131 C148 F149 L155 L157
Binding residue
(residue number reindexed from 1)		V52 E55 K56 C73 F74 L80 L82
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:4ct1, PDBe:4ct1, PDBj:4ct1
PDBsum4ct1
PubMed24836908
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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