Structure of PDB 8bzj Chain A Binding Site BS01

Receptor Information
>8bzj Chain A (length=266) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDE
IEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEP
GPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADF
GVATPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVL
FLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNA
KKTSYLTELIDAHHHH
Ligand information
Ligand IDSJX
InChIInChI=1S/C24H25ClN6O/c1-15-6-5-7-21(29-15)16-8-9-18(20(25)13-16)19-12-17-14-28-24(27-2)30-22(17)31(23(19)32)11-4-3-10-26/h5-9,12-14H,3-4,10-11,26H2,1-2H3,(H,27,28,30)
InChIKeyYASIXTGDNNJPQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3ccc(cc3Cl)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC
FormulaC24 H25 Cl N6 O
Name8-(4-azanylbutyl)-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
ChEMBL
DrugBank
ZINC
PDB chain8bzj Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8bzj Human MST3 (STK24) kinase in complex with inhibitor MRLW5
Resolution2.52 Å
Binding residue
(original residue number in PDB)		V50 A63 K65 E82 I109 M111 L114 A160 L163 D174
Binding residue
(residue number reindexed from 1)		V25 A38 K40 E57 I84 M86 L89 A135 L138 D149
Annotation score1
Enzymatic activity
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:8bzj, PDBe:8bzj, PDBj:8bzj
PDBsum8bzj
PubMed38422480
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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