Structure of PDB 7b36 Chain A Binding Site BS01

Receptor Information
>7b36 Chain A (length=268) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADPEELFTKLERIGKSFGEVFKGIDNRTQQVVAIKIIDLEEAEDEIEDIQ
QEITVLSQCDSSYVTKYYGSYLKGSKLWIIMEYLGGGSALDLLRAGPFDE
FQIATMLKEILKGLDYLHSEKKIHRDIKAANVLLSEQGDVKLADFGVAGT
PFWMAPEVIQQSAYDSKADIWSLGITAIELAKGEPPNSDMHPMRVLFLIP
KNNPPTLVGDFTKSFKEFIDACLNKDPSFRPTAKELLKHKFIVKNSKKTS
YLTELIDRFKRWKAEGHS
Ligand information
Ligand ID59T
InChIInChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22-
InChIKeyZBCMHWUFWQFPLV-VVOJOOEHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5
ACDLabs 12.01n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N
OpenEye OEToolkits 1.9.2Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC
CACTVS 3.385CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5
FormulaC25 H25 Cl N6 O3
Name8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
ChEMBLCHEMBL3770443
DrugBank
ZINC
PDB chain7b36 Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7b36 Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
Resolution2.10681 Å
Binding residue
(original residue number in PDB)		V38 A51 K53 E70 L74 M99 L102 A148 L151 D162
Binding residue
(residue number reindexed from 1)		V20 A33 K35 E52 L56 M81 L84 A130 L133 D144
Annotation score1
Binding affinityBindingDB: IC50=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) D144 K146 A148 N149 D162 T182
Catalytic site (residue number reindexed from 1) D126 K128 A130 N131 D144 T150
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:7b36, PDBe:7b36, PDBj:7b36
PDBsum7b36
PubMed34086472
UniProtQ9P289|STK26_HUMAN Serine/threonine-protein kinase 26 (Gene Name=STK26)

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