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Structure paper

Title1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
Journal, issue, pagesACS Cent Sci, Vol. 3, Page 784-793, Year 2017
Publish dateApr 16, 2017 (structure data deposition date)
AuthorsArtola, M. / Wu, L. / Ferraz, M.J. / Kuo, C.L. / Raich, L. / Breen, I.Z. / Offen, W.A. / Codee, J.D.C. / van der Marel, G.A. / Rovira, C. ...Artola, M. / Wu, L. / Ferraz, M.J. / Kuo, C.L. / Raich, L. / Breen, I.Z. / Offen, W.A. / Codee, J.D.C. / van der Marel, G.A. / Rovira, C. / Aerts, J.M.F.G. / Davies, G.J. / Overkleeft, H.S.
External linksACS Cent Sci / PubMed:28776021
MethodsX-ray diffraction
Resolution1.16 - 1.96 Å
Structure data

PDB-5npb:
Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Cyclosulfate probe ME647
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-5npc:
Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted alpha Cyclophellitol Cyclosulfate probe ME647
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5npd:
Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with alpha Cyclophellitol Aziridine probe CF021
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5npe:
Crystal Structure of cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with beta Cyclophellitol Aziridine probe KY358
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-5npf:
Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with beta Cyclophellitol Cyclosulfate probe ME594
Method: X-RAY DIFFRACTION / Resolution: 1.38 Å

PDB-5o0s:
Crystal structure of txGH116 (beta-glucosidase from Thermoanaerobacterium xylolyticum) in complex with unreacted beta Cyclophellitol Cyclosulfate probe ME711
Method: X-RAY DIFFRACTION / Resolution: 1.16 Å

Chemicals

ChemComp-SO4:
SULFATE ION / Sulfate

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM / Polyethylene glycol

ChemComp-93Z:
[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

ChemComp-OXL:
OXALATE ION / Oxalate

ChemComp-HOH:
WATER / Water

ChemComp-EDO:
1,2-ETHANEDIOL / Ethylene glycol

ChemComp-94E:
(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

ChemComp-94B:
(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

ChemComp-948:
(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

ChemComp-CA:
Unknown entry

ChemComp-945:
[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

ChemComp-9FQ:
(3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

Source
  • cellvibrio japonicus (bacteria)
  • cellvibrio japonicus (strain ueda107) (bacteria)
  • thermoanaerobacterium xylanolyticum (bacteria)
  • thermoanaerobacterium xylanolyticum lx-11 (bacteria)
KeywordsHYDROLASE

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