Structure of PDB 6gjk Chain B Binding Site BS01

Receptor Information
>6gjk Chain B (length=369) Species: 242601 (Alcaligenaceae bacterium FB188) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HAIGYVWNTLYGWVDTGTGSLAAANLTARMQPISHHLAHPDTKRRFHELV
CASGQIEHLTPIAAVAATDADILRAHSAAHLENMKRVSNLPTGGDTGDGI
TMMGNGGLEIARLSAGGAVELTRRVATGELSAGYALVNPPGHHAPHNAAM
GFCIFNNTSVAAGYARAVLGMERVAILDWDVHHGNGTQDIWWNDPSVLTI
SLHQHLCFPPDSGYSTERGAGNGHGYNINVPLPPGSGNAAYLHAMDQVVL
PALRAYRPQLIIVGSGFDASMLDPLARMMVTADGFRQMARRTIDCAADIC
DGRIVFVQEGGYSPHYLPFCGLAVIEELTGVRSLPDPYHEFLAGMGGNTL
LDAERAAIEEIVPLLADIR
Ligand information
Ligand IDF0Z
InChIInChI=1S/C10H12N2S/c13-9-5-2-1-4-8(9)10-11-6-3-7-12-10/h1-2,4-5,13H,3,6-7H2,(H,11,12)
InChIKeyDUHDUYRXLGSMLQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C2=NCCCN2)S
CACTVS 3.385Sc1ccccc1C2=NCCCN2
FormulaC10 H12 N2 S
Name2-(1,4,5,6-tetrahydropyrimidin-2-yl)benzenethiol
ChEMBLCHEMBL3974304
DrugBank
ZINCZINC000000168927
PDB chain6gjk Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6gjk Covalent inhibition of histone deacetylase 8 by 3,4-dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		W7 T9
Binding residue
(residue number reindexed from 1)		W7 T9
Annotation score1
Enzymatic activity
Enzyme Commision number 3.5.1.-
Gene Ontology
Molecular Function
GO:0004407 histone deacetylase activity
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0000122 negative regulation of transcription by RNA polymerase II
GO:0006338 chromatin remodeling

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Molecular Function
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Biological Process
External links
PDB RCSB:6gjk, PDBe:6gjk, PDBj:6gjk
PDBsum6gjk
PubMed30611847
UniProtQ70I53|HDAH_ALCSD Histone deacetylase-like amidohydrolase (Gene Name=hdaH)

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