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Structure paper

TitleCharacterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 10000-10016, Year 2018
Publish dateSep 25, 2018 (structure data deposition date)
AuthorsMarek, M. / Shaik, T.B. / Heimburg, T. / Chakrabarti, A. / Lancelot, J. / Ramos-Morales, E. / Da Veiga, C. / Kalinin, D. / Melesina, J. / Robaa, D. ...Marek, M. / Shaik, T.B. / Heimburg, T. / Chakrabarti, A. / Lancelot, J. / Ramos-Morales, E. / Da Veiga, C. / Kalinin, D. / Melesina, J. / Robaa, D. / Schmidtkunz, K. / Suzuki, T. / Holl, R. / Ennifar, E. / Pierce, R.J. / Jung, M. / Sippl, W. / Romier, C.
External linksJ. Med. Chem. / PubMed:30347148
MethodsX-ray diffraction
Resolution1.545 - 2.501 Å
Structure data

PDB-6hqy:
Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051
Method: X-RAY DIFFRACTION / Resolution: 2.501 Å

PDB-6hrq:
Crystal structure of Schistosoma mansoni HDAC8 complexed with NCC-149
Method: X-RAY DIFFRACTION / Resolution: 1.845 Å

PDB-6hsf:
Crystal structure of Schistosoma mansoni HDAC8 mutant H292M complexed with PCI-34051
Method: X-RAY DIFFRACTION / Resolution: 1.899 Å

PDB-6hsg:
Crystal structure of Schistosoma mansoni HDAC8 H292M mutant complexed with NCC-149
Method: X-RAY DIFFRACTION / Resolution: 1.846 Å

PDB-6hsh:
Crystal structure of Schistosoma mansoni HDAC8 complexed with Quisinostat
Method: X-RAY DIFFRACTION / Resolution: 1.545 Å

PDB-6hsk:
Crystal structure of a human HDAC8 L6 loop mutant complexed with Quisinostat
Method: X-RAY DIFFRACTION / Resolution: 2.096 Å

PDB-6hsz:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 2
Method: X-RAY DIFFRACTION / Resolution: 2.374 Å

PDB-6ht8:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 3
Method: X-RAY DIFFRACTION / Resolution: 2.497 Å

PDB-6htg:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 4
Method: X-RAY DIFFRACTION / Resolution: 1.939 Å

PDB-6hth:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 5
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6hti:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 6
Method: X-RAY DIFFRACTION / Resolution: 1.693 Å

PDB-6htt:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7
Method: X-RAY DIFFRACTION / Resolution: 1.748 Å

PDB-6htz:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 8
Method: X-RAY DIFFRACTION / Resolution: 1.841 Å

PDB-6hu0:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 9
Method: X-RAY DIFFRACTION / Resolution: 1.746 Å

PDB-6hu1:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 10
Method: X-RAY DIFFRACTION / Resolution: 1.996 Å

PDB-6hu2:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 11
Method: X-RAY DIFFRACTION / Resolution: 1.986 Å

PDB-6hu3:
Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor
Method: X-RAY DIFFRACTION / Resolution: 1.655 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-K:
Unknown entry

ChemComp-GKW:
1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-GM5:
~{N}-oxidanyl-3-[1-(phenylsulfanylmethyl)-1,2,3-triazol-4-yl]benzamide

ChemComp-DMF:
DIMETHYLFORMAMIDE

ChemComp-GOK:
2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide / antineoplastic, inhibitor*YM

ChemComp-GOW:
3-benzamido-4-methyl-~{N}-oxidanyl-benzamide

ChemComp-GQE:
3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide

ChemComp-T61:
3-benzamido-4-chloranyl-~{N}-oxidanyl-benzamide

ChemComp-GQN:
4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide

ChemComp-GQW:
~{N}-[2-chloranyl-5-(oxidanylcarbamoyl)phenyl]-1-benzothiophene-7-carboxamide

ChemComp-GQZ:
~{N}1-oxidanyl-~{N}3-phenyl-benzene-1,3-dicarboxamide

ChemComp-GRK:
4-methoxy-~{N}-oxidanyl-3-(2-phenylethanoylamino)benzamide

ChemComp-T86:
3-[(2,4-dichlorophenyl)carbonylamino]-4-methoxy-~{N}-oxidanyl-benzamide

ChemComp-GT2:
4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide

ChemComp-T34:
4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide

ChemComp-GRZ:
1-[5-chloranyl-2-(4-fluoranylphenoxy)phenyl]-~{N}-oxidanyl-1,2,3-triazole-4-carboxamide

Source
  • schistosoma mansoni (invertebrata)
  • homo sapiens (human)
KeywordsHYDROLASE / Epigenetics / Histone deacetylase / HDAC8 / Selective inhibitor / Pathogen

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