Structure of PDB 6u6w Chain A Binding Site BS01

Receptor Information
>6u6w Chain A (length=309) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWG
AYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLK
TLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDP
VSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPN
GKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIV
SGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDK
TIKLWKSDC
Ligand information
Ligand IDQ0Y
InChIInChI=1S/C13H11BrClNO4S/c1-20-12-5-2-8(14)6-13(12)21(18,19)16-10-7-9(15)3-4-11(10)17/h2-7,16-17H,1H3
InChIKeyUQWYDZCIYINORK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br
CACTVS 3.385COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O
ACDLabs 12.01c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC
FormulaC13 H11 Br Cl N O4 S
Name5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide
ChEMBLCHEMBL4514537
DrugBank
ZINCZINC000035592599
PDB chain6u6w 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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PDB6u6w Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S223 P224 N225 Y228 K250 F266 K272 W273 L288
Binding residue
(residue number reindexed from 1)		S198 P199 N200 Y203 K225 F241 K247 W248 L263
Annotation score1
Binding affinityMOAD: Kd=4.71uM
PDBbind-CN: -logKd/Ki=5.33,Kd=4.71uM
BindingDB: Kd=4710nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0035064 methylated histone binding
GO:0042393 histone binding
GO:0042800 histone H3K4 methyltransferase activity
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0001501 skeletal system development
GO:0006094 gluconeogenesis
GO:0006325 chromatin organization
GO:0006355 regulation of DNA-templated transcription
GO:0006357 regulation of transcription by RNA polymerase II
GO:0045722 positive regulation of gluconeogenesis
GO:0045815 transcription initiation-coupled chromatin remodeling
GO:0045893 positive regulation of DNA-templated transcription
GO:0045995 regulation of embryonic development
GO:0051302 regulation of cell division
GO:0051726 regulation of cell cycle
GO:0090043 regulation of tubulin deacetylation
Cellular Component
GO:0000123 histone acetyltransferase complex
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0035097 histone methyltransferase complex
GO:0044545 NSL complex
GO:0044665 MLL1/2 complex
GO:0044666 MLL3/4 complex
GO:0048188 Set1C/COMPASS complex
GO:0071339 MLL1 complex
GO:0072686 mitotic spindle
GO:0140672 ATAC complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6u6w, PDBe:6u6w, PDBj:6u6w
PDBsum6u6w
PubMed31724864
UniProtP61964|WDR5_HUMAN WD repeat-containing protein 5 (Gene Name=WDR5)

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