Structure of PDB 6yid Chain C Binding Site BS01

Receptor Information
>6yid Chain C (length=259) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGSMEVVGDFEYSKRDLVGHGAFAVVFRGRHRQKTDWEVAIKSINKKNLS
KSQILLGKEIKILKELQHENIVALYDVQELPNSVFLVMEYCNGGDLADYL
QAKGTLSEDTIRVFLHQIAAAMRILHSKGIIHRDLKPQNILLSYANGIRI
KIADFGFARYLHSSPMYMAPEVIMSQHYDAKADLWSIGTVIYQCLVGKPP
FQANSPQDLRMFYEKNRSLMPSIPRETSPYLANLLLGLLQRNQKDRMDFE
AFFSHPFLE
Ligand information
Ligand IDEDJ
InChIInChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKeyNEXGBSJERNQRSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1ccccc1Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2Br
OpenEye OEToolkits 2.0.7CNC(=O)c1ccccc1Oc2c(cnc(n2)Nc3cc(c(c(c3)OC)OC)OC)Br
ACDLabs 12.01c1(c(Br)cnc(n1)Nc2cc(OC)c(OC)c(OC)c2)Oc3ccccc3/C(O)=N/C
FormulaC21 H21 Br N4 O5
Name2-({5-bromo-2-[(3,4,5-trimethoxyphenyl)amino]pyrimidin-4-yl}oxy)-N-methylbenzene-1-carboximidic acid
ChEMBLCHEMBL4128069
DrugBank
ZINCZINC000253387916
PDB chain6yid Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6yid Design, Synthesis, and Characterization of an Orally Active Dual-Specific ULK1/2 Autophagy Inhibitor that Synergizes with the PARP Inhibitor Olaparib for the Treatment of Triple-Negative Breast Cancer.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V15 V23 A37 C88 G91
Binding residue
(residue number reindexed from 1)		V18 V26 A40 C91 G94
Annotation score1
Binding affinityBindingDB: IC50=711nM
Enzymatic activity
Catalytic site (original residue number in PDB) D131 K133 Q135 N136 D158 S177
Catalytic site (residue number reindexed from 1) D134 K136 Q138 N139 D154 S164
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
GO:0010506 regulation of autophagy

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Molecular Function
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Biological Process
External links
PDB RCSB:6yid, PDBe:6yid, PDBj:6yid
PDBsum6yid
PubMed33200929
UniProtQ8IYT8|ULK2_HUMAN Serine/threonine-protein kinase ULK2 (Gene Name=ULK2)

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