Structure of PDB 5ack Chain A Binding Site BS02

Receptor Information
>5ack Chain A (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKEN
KVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIR
KIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQIT
DFGTAKVLSPESKQARANSFVGTAQYVSPELLTEKSACKSSDLWALGCII
YQLVAGLPPFRAGNEGLIFAKIIKLEYDFPEKFFPKARDLVEKLLVLDAT
KRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
Ligand information
Ligand IDSVQ
InChIInChI=1S/C20H19Cl2NO3/c21-14-7-5-13(6-8-14)11-12-23-18(24)10-9-16(20(25)26)19(23)15-3-1-2-4-17(15)22/h1-8,16,19H,9-12H2,(H,25,26)/t16-,19+/m1/s1
InChIKeyHVRGSGUCGHDVGY-APWZRJJASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)C2C(CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)[C@H]2[C@@H](CCC(=O)N2CCc3ccc(cc3)Cl)C(=O)O)Cl
CACTVS 3.385OC(=O)[C@@H]1CCC(=O)N(CCc2ccc(Cl)cc2)[C@H]1c3ccccc3Cl
CACTVS 3.385OC(=O)[CH]1CCC(=O)N(CCc2ccc(Cl)cc2)[CH]1c3ccccc3Cl
FormulaC20 H19 Cl2 N O3
Name1-(4-CHLOROPHENETHYL)-2-(2-CHLOROPHENYL)-6-OXOPIPERIDINE-3-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000263620536
PDB chain5ack 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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PDB5ack Discovery of a Potent Allosteric Kinase Modulator by Combining Computational and Synthetic Methods.
Resolution1.24 Å
Binding residue
(original residue number in PDB)		K115 I118 I119 V127 R131 T148 F149 Q150 L155 F157
Binding residue
(residue number reindexed from 1)		K43 I46 I47 V55 R59 T76 F77 Q78 L83 F85
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D205 K207 E209 N210 D223 T245
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D151 T173
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:5ack, PDBe:5ack, PDBj:5ack
PDBsum5ack
PubMed26385475
UniProtO15530|PDPK1_HUMAN 3-phosphoinositide-dependent protein kinase 1 (Gene Name=PDPK1)

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