Structure of PDB 6zs3 Chain A Binding Site BS01

Receptor Information
>6zs3 Chain A (length=110) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKP
MDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLH
KVLLETRRDL
Ligand information
Ligand IDFX5
InChIInChI=1S/C14H17N5O/c15-14-12(19-7-5-16-6-8-19)9-11(17-18-14)10-3-1-2-4-13(10)20/h1-4,9,16,20H,5-8H2,(H2,15,18)/p+1
InChIKeySZKHGLTYXIDOFH-UHFFFAOYSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nnc(cc1N2CC[NH2+]CC2)c3ccccc3O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(c(nn2)N)N3CC[NH2+]CC3)O
FormulaC14 H18 N5 O
Name2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol
ChEMBL
DrugBank
ZINC
PDB chain6zs3 Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zs3 Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		I683 L687 P688 Y696 M704 A735 Y738 N739 I745
Binding residue
(residue number reindexed from 1)		I30 L34 P35 Y43 M51 A82 Y85 N86 I92
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006338 chromatin remodeling
Cellular Component
GO:0016586 RSC-type complex

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Biological Process
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Cellular Component
External links
PDB RCSB:6zs3, PDBe:6zs3, PDBj:6zs3
PDBsum6zs3
PubMed33216538
UniProtQ86U86|PB1_HUMAN Protein polybromo-1 (Gene Name=PBRM1)

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