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Structure of PDB 6u6w Chain B Binding Site BS01

Receptor Information >6u6w Chain B (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] TQSKPTPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWG AYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLK TLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDP VSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLNPPVSFVKFSPNGK YILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSG SEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTI KLWKSDC

Ligand information Ligand ID Q0Y InChI InChI=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 InChIKey UQWYDZCIYINORK-UHFFFAOYSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1S(=O)(=O)Nc2cc(ccc2O)Cl)Br CACTVS 3.385 COc1ccc(Br)cc1[S](=O)(=O)Nc2cc(Cl)ccc2O ACDLabs 12.01 c1c(Br)ccc(c1S(Nc2cc(ccc2O)Cl)(=O)=O)OC Formula C13 H11 Br Cl N O4 S Name 5-bromo-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzene-1-sulfonamide ChEMBL CHEMBL4514537 DrugBank ZINC ZINC000035592599 PDB chain 6u6w Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 6u6w Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the WD Repeat-Containing Protein 5-MYC Protein-Protein Interaction. Resolution 1.2 Å Binding residue (original residue number in PDB) S223 P224 N225 Y228 K250 F266 K272 W273 L288 Binding residue (residue number reindexed from 1) S196 P197 N198 Y201 K223 F239 K245 W246 L261 Annotation score 1 Binding affinity MOAD: 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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