Structure of PDB 7m2e Chain A Binding Site BS01

Receptor Information
>7m2e Chain A (length=120) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYG
VIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQC
AEVLESFFVQKLKGFKASRS
Ligand information
Ligand IDYOV
InChIInChI=1S/C15H19ClN4O/c1-19(2)9-8-11-4-6-12(7-5-11)18-13-10-17-20(3)15(21)14(13)16/h4-7,10,18H,8-9H2,1-3H3
InChIKeyGMOXVZIZCRBKJB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C(=O)C(=C(C=N1)Nc2ccc(cc2)CCN(C)C)Cl
CACTVS 3.385CN(C)CCc1ccc(NC2=C(Cl)C(=O)N(C)N=C2)cc1
ACDLabs 12.01CN1N=CC(Nc2ccc(CCN(C)C)cc2)=C(Cl)C1=O
FormulaC15 H19 Cl N4 O
Name4-chloro-5-{4-[2-(dimethylamino)ethyl]anilino}-2-methylpyridazin-3(2H)-one
ChEMBLCHEMBL4848138
DrugBank
ZINC
PDB chain7m2e Chain A Residue 3401 [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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PDB7m2e New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition
Resolution1.75 Å
Binding residue
(original residue number in PDB)		W2950 P2951 F2952 D2960 Y3006 N3007 F3013
Binding residue
(residue number reindexed from 1)		W34 P35 F36 D44 Y90 N91 F97
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006357 regulation of transcription by RNA polymerase II
Cellular Component
GO:0016589 NURF complex

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7m2e, PDBe:7m2e, PDBj:7m2e
PDBsum7m2e
PubMed
UniProtQ12830|BPTF_HUMAN Nucleosome-remodeling factor subunit BPTF (Gene Name=BPTF)

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