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Structure paper

TitleVariable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Journal, issue, pagesBiochemistry, Vol. 54, Page 2126-2135, Year 2015
Publish dateOct 22, 2014 (structure data deposition date)
AuthorsDecroos, C. / Clausen, D.J. / Haines, B.E. / Wiest, O. / Williams, R.M. / Christianson, D.W.
External linksBiochemistry / PubMed:25793284
MethodsX-ray diffraction
Resolution1.761 - 2.39 Å
Structure data

PDB-4rn0:
Crystal structure of S39D HDAC8 in complex with a largazole analogue.
Method: X-RAY DIFFRACTION / Resolution: 1.761 Å

PDB-4rn1:
Crystal structure of S39D HDAC8 in complex with a largazole analogue.
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-4rn2:
Crystal structure of S39D HDAC8 in complex with a largazole analogue.
Method: X-RAY DIFFRACTION / Resolution: 2.39 Å

Chemicals

ChemComp-L6G:
(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-IMD:
IMIDAZOLE

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-L8G:
(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

ChemComp-L7G:
(5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione

Source
  • homo sapiens (human)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / metalloenzyme / hydrolase / histone deacetylase / enzyme inhibitor complex / largazole analogue / thiol inhibitor / arginase/deacetylase fold / HYDROLASE-HYDROLASE INHIBITOR complex

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