Structure of PDB 3lm5 Chain A Binding Site BS01

Receptor Information
>3lm5 Chain A (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLYFQSMENFNNFYILTSKELGRGKFAVVRQCISKSTGQEYAAKFLKKR
RRGQDCRAEILHEIAVLELAKSCPRVINLHEVYENTSEIILILEYAAGGE
IFSLCLPELEMVSENDVIRLIKQILEGVYYLHQNNIVHLDLKPQNILLSS
IYPLGDIKIVDFGMSRKIMGTPEYLAPEILNYDPITTATDMWNIGIIAYM
LLTHTSPFVGEDNQETYLNISQVNVDYSEETFSSVSQLATDFIQSLLVKN
PEKRPTAEICLSHSWLQQWDFENL
Ligand information
Ligand IDQUE
InChIInChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChIKeyREFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O
ACDLabs 10.04O=C1c3c(OC(=C1O)c2ccc(O)c(O)c2)cc(O)cc3O
FormulaC15 H10 O7
Name3,5,7,3',4'-PENTAHYDROXYFLAVONE;
QUERCETIN
ChEMBLCHEMBL50
DrugBankDB04216
ZINCZINC000003869685
PDB chain3lm5 Chain A Residue 1 [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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PDB3lm5 A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		A60 K62 E80 I94 L110 E111 Y112 L165 V178 D179
Binding residue
(residue number reindexed from 1)		A43 K45 E63 I77 L93 E94 Y95 L147 V160 D161
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D158 K160 Q162 N163 D179 T198
Catalytic site (residue number reindexed from 1) D140 K142 Q144 N145 D161 T171
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3lm5, PDBe:3lm5, PDBj:3lm5
PDBsum3lm5
PubMed33215924
UniProtO94768|ST17B_HUMAN Serine/threonine-protein kinase 17B (Gene Name=STK17B)

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