Structure of PDB 6haz Chain B Binding Site BS01

Receptor Information
>6haz Chain B (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PNPPKLTKQMNAIIDTVINYKDSSGRQLSEVFIQLPSRKELPEYYELIRK
PVDFKKIKERIRNHKYRSLGDLEKDVMLLCHNAQTFNLEGSQIYEDSIVL
QSVFKSARQKIAK
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 chain6haz Chain B Residue 1501 [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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PDB6haz BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		V1408 F1409 L1412 Y1421 A1460 F1463 N1464 I1470
Binding residue
(residue number reindexed from 1)		V31 F32 L35 Y44 A83 F86 N87 I93
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.00,Kd=100nM
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:6haz, PDBe:6haz, PDBj:6haz
PDBsum6haz
PubMed31178587
UniProtP51531|SMCA2_HUMAN Probable global transcription activator SNF2L2 (Gene Name=SMARCA2)

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