Structure of PDB 7k6r Chain A Binding Site BS01

Receptor Information
>7k6r Chain A (length=122) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSTEDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYY
GVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQ
CAEVLESFFVQKLKGFKASRSH
Ligand information
Ligand ID9ST
InChIInChI=1S/C17H21BrN4O/c1-21-10-13(12-6-4-3-5-7-12)8-14(11-21)20-15-9-19-22(2)17(23)16(15)18/h3-7,9,13-14,20H,8,10-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyVZAFGXCWAWRULT-UONOGXRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CC(CC(C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[CH](C[CH](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
OpenEye OEToolkits 2.0.6CN1C[C@H](C[C@H](C1)NC2=C(C(=O)N(N=C2)C)Br)c3ccccc3
CACTVS 3.385CN1C[C@@H](C[C@@H](C1)c2ccccc2)NC3=C(Br)C(=O)N(C)N=C3
FormulaC17 H21 Br N4 O
Name4-bromo-2-methyl-5-[[(3~{R},5~{R})-1-methyl-5-phenyl-piperidin-3-yl]amino]pyridazin-3-one
ChEMBLCHEMBL4069412
DrugBank
ZINC
PDB chain7k6r Chain A Residue 3101 [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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PDB7k6r New inhibitors for the BPTF bromodomain enabled by structural biology and biophysical assay development.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		W2950 P2951 F2952 V2956 D2960 Y3006 N3007 F3013
Binding residue
(residue number reindexed from 1)		W35 P36 F37 V41 D45 Y91 N92 F98
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:7k6r, PDBe:7k6r, PDBj:7k6r
PDBsum7k6r
PubMed32588860
UniProtQ12830|BPTF_HUMAN Nucleosome-remodeling factor subunit BPTF (Gene Name=BPTF)

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