Structure of PDB 6zs2 Chain A Binding Site BS01

Receptor Information
>6zs2 Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMLSPNPPNLTKKMKKIVDAVIKYKDSSSGRQLSEVFIQLPSRKELPEYY
ELIRKPVDFKKIKERIRNHKYRSLNDLEKDVMLLCQNAQTFNLEGSLIYE
DSIVLQSVFTSVRQKIEKEDD
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 chain6zs2 Chain A Residue 1601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zs2 Pan-SMARCA/PB1 Bromodomain Inhibitors and Their Role in Regulating Adipogenesis.
Resolution1.57 Å
Binding residue
(original residue number in PDB)		V1484 F1485 L1488 P1489 Y1497 A1536 F1539 N1540 I1546
Binding residue
(residue number reindexed from 1)		V36 F37 L40 P41 Y49 A88 F91 N92 I98
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
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:6zs2, PDBe:6zs2, PDBj:6zs2
PDBsum6zs2
PubMed33216538
UniProtP51532|SMCA4_HUMAN Transcription activator BRG1 (Gene Name=SMARCA4)

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