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Structure paper

TitleThe impact of introducing a histidine into an apolar cavity site on docking and ligand recognition.
Journal, issue, pagesJ. Med. Chem., Vol. 56, Page 2874-2884, Year 2013
Publish dateNov 30, 2012 (structure data deposition date)
AuthorsMerski, M. / Shoichet, B.K.
External linksJ. Med. Chem. / PubMed:23473072
MethodsX-ray diffraction
Resolution1.48 - 1.73 Å
Structure data

PDB-4i7j:
T4 Lysozyme L99A/M102H with benzene bound
Method: X-RAY DIFFRACTION / Resolution: 1.67 Å

PDB-4i7k:
T4 Lysozyme L99A/M102H with toluene bound
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-4i7l:
T4 Lysozyme L99A/M102H with phenol bound
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-4i7m:
T4 Lysozyme L99A/M102H with 2-allylphenol bound
Method: X-RAY DIFFRACTION / Resolution: 1.48 Å

PDB-4i7n:
T4 Lysozyme L99A/M102H with 1-phenyl-2-propyn-1-ol bound
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-4i7o:
T4 Lysozyme L99A/M102H with 2-amino-5-chlorothiazole bound
Method: X-RAY DIFFRACTION / Resolution: 1.73 Å

PDB-4i7p:
T4 Lysozyme L99A/M102H with 4-bromoimidazole bound
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-4i7q:
T4 Lysozyme L99A/M102H with 4-trifluoromethylimidazole bound
Method: X-RAY DIFFRACTION / Resolution: 1.58 Å

PDB-4i7r:
T4 Lysozyme L99A/M102H with 2-(pyrazolo-1-yl) ethanol bound
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-4i7s:
T4 Lysozyme L99A/M102H with 3-trifluoromethyl-5-methyl pyrazole bound
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-4i7t:
T4 Lysozyme L99A/M102H with 2-bromo-5-hydroxybenzaldehyde bound
Method: X-RAY DIFFRACTION / Resolution: 1.55 Å

PDB-7sj6:
T4 Lysozyme L99A/M102H with 1,2-Azaborine bound
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

Chemicals

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-BNZ:
BENZENE

ChemComp-SO4:
SULFATE ION

ChemComp-ACT:
ACETATE ION

ChemComp-HED:
2-HYDROXYETHYL DISULFIDE

ChemComp-HOH:
WATER

ChemComp-MBN:
TOLUENE

ChemComp-IPH:
PHENOL

ChemComp-2LP:
2-ALLYLPHENOL

ChemComp-1DJ:
(1R)-1-phenylprop-2-yn-1-ol

ChemComp-1DH:
5-chloro-1,3-thiazol-2-amine

ChemComp-ES3:
4-bromo-1H-imidazole

ChemComp-1DQ:
5-(trifluoromethyl)-1H-imidazole

ChemComp-1DU:
2-(1H-pyrazol-1-yl)ethanol

ChemComp-1DV:
5-methyl-3-(trifluoromethyl)-1H-pyrazole

ChemComp-1DW:
2-bromo-5-hydroxybenzaldehyde

ChemComp-B20:
1,2-dihydro-1,2-azaborinine

Source
  • enterobacteria phage t4 (virus)
KeywordsHYDROLASE / Organism(s): Escherichia virus T4

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