Structure of PDB 7b32 Chain A Binding Site BS01

Receptor Information
>7b32 Chain A (length=264) 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
TSYLTELIDAHHHH
Ligand information
Ligand IDSQQ
InChIInChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28-
InChIKeyOPWAUHSYJGDGRB-BFZJZIARSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1Nc2ncc3C=C(C(=O)N(C[C@@H]4OC[C@@H](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
OpenEye OEToolkits 2.0.7Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)Nc6ccccc6OC
CACTVS 3.385COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6
FormulaC31 H29 Cl N6 O4
Name8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one
ChEMBLCHEMBL5180834
DrugBank
ZINC
PDB chain7b32 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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PDB7b32 Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		K44 V50 A63 K65 E82 I83 L86 I109 M111 L114 G117 A160 L163 D174
Binding residue
(residue number reindexed from 1)		K19 V25 A38 K40 E57 I58 L61 I84 M86 L89 G92 A135 L138 D149
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D156 K158 A160 N161 D174 T194
Catalytic site (residue number reindexed from 1) D131 K133 A135 N136 D149 T154
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:7b32, PDBe:7b32, PDBj:7b32
PDBsum7b32
PubMed34086472
UniProtQ9Y6E0|STK24_HUMAN Serine/threonine-protein kinase 24 (Gene Name=STK24)

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