Structure of PDB 3smr Chain A Binding Site BS01

Receptor Information
>3smr Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFE
KTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSN
YVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFN
RDGSLIVSSSYDGLCRIWDTASGQCLKTLIDNPPVSFVKFSPNGKYILAA
TLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNL
VYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKS
DC
Ligand information
Ligand IDNP7
InChIInChI=1S/C18H19ClN4O3/c1-21-8-10-22(11-9-21)17-7-6-13(23(25)26)12-16(17)20-18(24)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3,(H,20,24)
InChIKeyWOGZFCMBPXJNFI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccccc1C(=O)Nc3c(N2CCN(C)CC2)ccc([N+]([O-])=O)c3
OpenEye OEToolkits 1.7.2CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+](=O)[O-]
CACTVS 3.370CN1CCN(CC1)c2ccc(cc2NC(=O)c3ccccc3Cl)[N+]([O-])=O
FormulaC18 H19 Cl N4 O3
Name2-chloro-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide
ChEMBLCHEMBL1609857
DrugBank
ZINC
PDB chain3smr Chain A Residue 1000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3smr Small-molecule inhibition of MLL activity by disruption of its interaction with WDR5.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		S49 S50 I90 S91 D92 F133 C261
Binding residue
(residue number reindexed from 1)		S19 S20 I60 S61 D62 F103 C229
Annotation score1
Binding affinityBindingDB: Kd=7000nM
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:3smr, PDBe:3smr, PDBj:3smr
PDBsum3smr
PubMed22989411
UniProtP61964|WDR5_HUMAN WD repeat-containing protein 5 (Gene Name=WDR5)

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