Structure of PDB 6uif Chain A Binding Site BS01

Receptor Information
>6uif Chain A (length=301) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEK
TISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNY
VFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNR
DGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAAT
LDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLV
YIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSD
C
Ligand information
Ligand IDQ8P
InChIInChI=1S/C16H18BrClN4O4S/c1-19-16(24)15-20-13(8-22(15)10-4-2-3-5-10)21-27(25,26)12-7-9(17)6-11(18)14(12)23/h6-8,10,21,23H,2-5H2,1H3,(H,19,24)
InChIKeyKXQTXSQWNIVQDX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br
CACTVS 3.385CNC(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
ACDLabs 12.01C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C(NC)=O
FormulaC16 H18 Br Cl N4 O4 S
Name4-{[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonyl]amino}-1-cyclopentyl-N-methyl-1H-imidazole-2-carboxamide
ChEMBLCHEMBL4641743
DrugBank
ZINC
PDB chain6uif 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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PDB6uif Discovery of WD Repeat-Containing Protein 5 (WDR5)-MYC Inhibitors Using Fragment-Based Methods and Structure-Based Design.
Resolution1.603 Å
Binding residue
(original residue number in PDB)		S223 P224 N225 Y228 K250 F266 K272 W273 L288 Q289
Binding residue
(residue number reindexed from 1)		S190 P191 N192 Y195 K217 F233 K239 W240 L255 Q256
Annotation score1
Binding affinityMOAD: Kd=0.17uM
BindingDB: Kd=170nM
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:6uif, PDBe:6uif, PDBj:6uif
PDBsum6uif
PubMed32223236
UniProtP61964|WDR5_HUMAN WD repeat-containing protein 5 (Gene Name=WDR5)

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