Structure of PDB 7oaj Chain B Binding Site BS01

Receptor Information
>7oaj Chain B (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLFEDVYELCEVIGKGPFSVVRRCINRETGQQFAVKIVDVAKFTSSPGLS
TEDLKREASICHMLKHPHIVELLETYSSDGMLYMVFEFMDGADLCFEIVK
RADAGFVYSEAVASHYMRQILEALRYCHDNNIIHRDVKPHCVLLASKENS
APVKLGGFGVAIQLGESGLVAGGRVGTPHFMAPEVVKREPYGKPVDVWGC
GVILFILLSGCLPFYGTKERLFEGIIKGKYKMNPRQWSHISESAKDLVRR
MLMLDPAERITVYEALNHPWLKERDRYAYKIHLPETVEQLRKFNARR
Ligand information
Ligand IDV6E
InChIInChI=1S/C24H30Cl2N6O2/c25-19-9-8-16(13-20(19)26)14-28-24-29-15-18(22(31-24)30-17-5-1-2-6-17)23(34)27-10-4-12-32-11-3-7-21(32)33/h8-9,13,15,17H,1-7,10-12,14H2,(H,27,34)(H2,28,29,30,31)
InChIKeyYQQNQEYAEXRCJS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Clc1ccc(CNc2ncc(C(=O)NCCCN3CCCC3=O)c(NC4CCCC4)n2)cc1Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNc2ncc(c(n2)NC3CCCC3)C(=O)NCCCN4CCCC4=O)Cl)Cl
FormulaC24 H30 Cl2 N6 O2
Name4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7oaj Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7oaj Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		I18 G19 V26 A39 F93 M94 G96 C146 L148 G161 G162
Binding residue
(residue number reindexed from 1)		I13 G14 V21 A34 F88 M89 G91 C141 L143 G156 G157
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D141 K143 C146 G162 T182
Catalytic site (residue number reindexed from 1) D136 K138 C141 G157 T177
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:7oaj, PDBe:7oaj, PDBj:7oaj
PDBsum7oaj
PubMed34543009
UniProtO14936|CSKP_HUMAN Peripheral plasma membrane protein CASK (Gene Name=CASK)

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