Structure of PDB 8bzi Chain A Binding Site BS01

Receptor Information
>8bzi Chain A (length=267) 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
KKTSYLTELIDAHHHHH
Ligand information
Ligand IDSJL
InChIInChI=1S/C24H24F2N6O/c1-14-6-5-7-21(30-14)18-12-19(25)16(11-20(18)26)17-10-15-13-29-24(28-2)31-22(15)32(23(17)33)9-4-3-8-27/h5-7,10-13H,3-4,8-9,27H2,1-2H3,(H,28,29,31)
InChIKeyNELFAFAXIZFQJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1ncc2C=C(C(=O)N(CCCCN)c2n1)c3cc(F)c(cc3F)c4cccc(C)n4
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2cc(c(cc2F)C3=Cc4cnc(nc4N(C3=O)CCCCN)NC)F
FormulaC24 H24 F2 N6 O
Name8-(4-azanylbutyl)-6-[2,5-bis(fluoranyl)-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
ChEMBL
DrugBank
ZINC
PDB chain8bzi Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bzi Shifting the selectivity of pyrido[2,3-d]pyrimidin-7(8H)-one inhibitors towards the salt-inducible kinase (SIK) subfamily.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		V50 A63 K65 E82 L86 I109 M111 L114 A160 L163 D174
Binding residue
(residue number reindexed from 1)		V25 A38 K40 E57 L61 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8bzi, PDBe:8bzi, PDBj:8bzi
PDBsum8bzi
PubMed37094449
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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