Structure of PDB 8qlr Chain B Binding Site BS01

Receptor Information
>8qlr Chain B (length=262) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDE
IEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEP
GPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADF
GVATPFWMAPEVIKQYDSKADIWSLGITAIELARGEPPHSELHPMKVLFL
IPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKK
TSYLTELIDAHH
Ligand information
Ligand IDVYN
InChIInChI=1S/C26H29ClN6O3/c1-16-5-4-6-23(30-16)17-7-8-20(22(27)12-17)21-11-18-13-29-26(31-19(14-34)15-35)32-24(18)33(25(21)36)10-3-2-9-28/h4-8,11-13,19,34-35H,2-3,9-10,14-15,28H2,1H3,(H,29,31,32)
InChIKeyPIJSEUOSRTYUJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cccc(n1)c2ccc(c(Cl)c2)C3=Cc4cnc(NC(CO)CO)nc4N(CCCCN)C3=O
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC(CO)CO
FormulaC26 H29 Cl N6 O3
Name8-(4-azanylbutyl)-2-[1,3-bis(oxidanyl)propan-2-ylamino]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
ChEMBL
DrugBank
ZINC
PDB chain8qlr Chain B 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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PDB8qlr Human MST3 (STK24) kinase in complex with inhibitor MR24
Resolution1.85 Å
Binding residue
(original residue number in PDB)		F47 V50 A63 K65 E82 I83 L86 I109 M111 L114 G117 A160 L163 D174
Binding residue
(residue number reindexed from 1)		F22 V25 A38 K40 E57 I58 L61 I84 M86 L89 G92 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
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Biological Process
External links
PDB RCSB:8qlr, PDBe:8qlr, PDBj:8qlr
PDBsum8qlr
PubMed38422480
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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