Structure of PDB 6zjf Chain A Binding Site BS01

Receptor Information
>6zjf Chain A (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TENLYFQSMENFNNFYILTSKELGRGKFAVVRQCISKSTGQEYAAKFLKK
RRRGQDCRAEILHEIAVLELAKSCPRVINLHEVYENTSEIILILEYAAGG
EIFSLCLPELAEMVSENDVIRLIKQILEGVYYLHQNNIVHLDLKPQNILL
SSIYPLGDIKIVDFGMSRKIGHACELREIMGTPEYLAPEILNYDPITTAT
DMWNIGIIAYMLLTHTSPFVGEDNQETYLNISQVNVDYSEETFSSVSQLA
TDFIQSLLVKNPEKRPTAEICLSHSWLQQWDFENLFHPEETSS
Ligand information
Ligand IDQM2
InChIInChI=1S/C17H14N2O2S2/c20-15(21)8-22-17-16-13(18-9-19-17)7-14(23-16)12-5-3-11(4-6-12)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,20,21)
InChIKeyRUYKWEJPYZQKSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc3c(s2)c(ncn3)SCC(=O)O)C4CC4
CACTVS 3.385OC(=O)CSc1ncnc2cc(sc12)c3ccc(cc3)C4CC4
FormulaC17 H14 N2 O2 S2
Name2-[6-(4-cyclopropylphenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanylethanoic acid
ChEMBLCHEMBL4739879
DrugBank
ZINC
PDB chain6zjf 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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PDB6zjf A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L39 A60 K62 E111 Y112 A113 G116 L165 D179
Binding residue
(residue number reindexed from 1)		L23 A44 K46 E95 Y96 A97 G100 L149 D163
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D158 K160 Q162 N163 D179 T198
Catalytic site (residue number reindexed from 1) D142 K144 Q146 N147 D163 T182
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine 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:6zjf, PDBe:6zjf, PDBj:6zjf
PDBsum6zjf
PubMed33215924
UniProtO94768|ST17B_HUMAN Serine/threonine-protein kinase 17B (Gene Name=STK17B)

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