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Structure paper

TitleDesign of activated serine-containing catalytic triads with atomic-level accuracy.
Journal, issue, pagesNat. Chem. Biol., Vol. 10, Page 386-391, Year 2014
Publish dateSep 7, 2011 (structure data deposition date)
AuthorsRajagopalan, S. / Wang, C. / Yu, K. / Kuzin, A.P. / Richter, F. / Lew, S. / Miklos, A.E. / Matthews, M.L. / Seetharaman, J. / Su, M. ...Rajagopalan, S. / Wang, C. / Yu, K. / Kuzin, A.P. / Richter, F. / Lew, S. / Miklos, A.E. / Matthews, M.L. / Seetharaman, J. / Su, M. / Hunt, J.F. / Cravatt, B.F. / Baker, D.
External linksNat. Chem. Biol. / PubMed:24705591
MethodsX-ray diffraction
Resolution1.36 - 2.7 Å
Structure data

PDB-3tp4:
Crystal Structure of engineered protein at the resolution 1.98A, Northeast Structural Genomics Consortium Target OR128
Method: X-RAY DIFFRACTION / Resolution: 1.979 Å

PDB-3v45:
Crystal Structure of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium Target OR130
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4drt:
Three dimensional structure of de novo designed serine hydrolase OSH26, Northeast Structural Genomics Consortium (NESG) target OR89
Method: X-RAY DIFFRACTION / Resolution: 2.002 Å

PDB-4ess:
Crystal Structure of E6D/L155R variant of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium (NESG) Target OR187
Method: X-RAY DIFFRACTION / Resolution: 1.9971 Å

PDB-4etj:
Crystal Structure of E6H variant of de novo designed serine hydrolase OSH55, Northeast Structural Genomics Consortium (NESG) Target OR185
Method: X-RAY DIFFRACTION / Resolution: 2.203 Å

PDB-4etk:
Crystal Structure of E6A/L130D/A155H variant of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR186
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-4f2v:
Crystal Structure of de novo designed serine hydrolase, Northeast Structural Genomics Consortium (NESG) Target OR165
Method: X-RAY DIFFRACTION / Resolution: 2.493 Å

PDB-4jca:
Crystal Structure of the apo form of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1. Northeast Structural Genomics Consortium (NESG) Target OR273
Method: X-RAY DIFFRACTION / Resolution: 2.411 Å

PDB-4jll:
Crystal Structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1 covalently bound with FP-alkyne, Northeast Structural Genomics Consortium (NESG) Target OR273
Method: X-RAY DIFFRACTION / Resolution: 1.36 Å

PDB-4jvv:
Crystal structure of the evolved variant of the computationally designed serine hydrolase, OSH55.4_H1, covalently bound with diisopropyl fluorophosphate (DFP), Northeast Structural Genomics Consortium (NESG) Target OR273
Method: X-RAY DIFFRACTION / Resolution: 2.288 Å

Chemicals

ChemComp-ACY:
ACETIC ACID / Acetic acid

ChemComp-MG:
Unknown entry

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER / Diethylene glycol

ChemComp-HOH:
WATER / Water

ChemComp-CL:
Unknown entry / Chloride

ChemComp-NA:
Unknown entry

ChemComp-PE4:
2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL / precipitant*YM / Polyethylene glycol

ChemComp-PE5:
3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL / precipitant*YM / Polyethylene glycol

ChemComp-PE6:
PHOSPHORYL-HEXAETHYLENE GLYCOL

ChemComp-LMU:
DODECYL-ALPHA-D-MALTOSIDE / detergent*YM

ChemComp-RB:
RUBIDIUM ION / Rubidium

ChemComp-CIT:
CITRIC ACID / Citric acid

ChemComp-SEF:
ethyl (R)-{10-[(hept-6-yn-1-ylcarbamoyl)oxy]decyl}phosphonofluoridate

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

ChemComp-GOL:
GLYCEROL / Glycerol

Source
  • synthetic construct (others)
  • artificial gene (others)
KeywordsStructural Genomics / Unknown Function / PSI-Biology / Protein Structure Initiative / Northeast Structural Genomics Consortium / NESG / OR128 / OSH97 / DE NOVO PROTEIN / de novo design / hydrolase / Northeast Structural Genomics Consortium (NESG) Target OR187 / OSH55 mutant E6D/L159R / serine hydrolase / Northeast Structural Genomics Consortium (NESG) / OSH55.4_H1 / ser hydrolase / Northeast Structural Genomics Consortium (NESG) Target OR273 / diisopropyl fluorophosphate

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