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Structure paper

TitleDevelopment of Selective, Potent RabGGTase Inhibitors
Journal, issue, pagesJ. Med. Chem., Vol. 55, Page 8330-8340, Year 2012
Publish dateAug 28, 2012 (structure data deposition date)
AuthorsStigter, E.A. / Guo, Z. / Bon, R.S. / Wu, Y.W. / Choidas, A. / Wolf, A. / Menninger, S. / Waldmann, H. / Blankenfeldt, W. / Goody, R.S.
External linksJ. Med. Chem. / PubMed:22963166
MethodsX-ray diffraction
Resolution1.95 - 2.75 Å
Structure data

PDB-4gtm:
FTase in complex with BMS analogue 11
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4gto:
FTase in complex with BMS analogue 14
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-4gtp:
FTase in complex with BMS analogue 16
Method: X-RAY DIFFRACTION / Resolution: 2.75 Å

PDB-4gtq:
FTase in complex with BMS analogue 12
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-4gtr:
FTase in complex with BMS analogue 13
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-4gts:
Engineered RabGGTase in complex with BMS analogue 16
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-4gtt:
Engineered RabGGTase in complex with BMS analogue 12
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

PDB-4gtv:
Engineered RabGGTase in complex with BMS analogue 13
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

Chemicals

ChemComp-ZN:
Unknown entry

ChemComp-FPP:
FARNESYL DIPHOSPHATE / Farnesyl pyrophosphate

ChemComp-7TM:
4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl hexylcarbamate

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM / Dimethyl sulfoxide

ChemComp-HOH:
WATER / Water

ChemComp-7TO:
4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl trifluoromethanesulfonate

ChemComp-7TP:
5-{(3R)-3-(4-hydroxybenzyl)-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-yl}furan-2-carbaldehyde

ChemComp-7TQ:
4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl benzylcarbamate

ChemComp-7TR:
4-({(3R)-7-cyano-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl}methyl)phenyl diethylcarbamate

ChemComp-CA:
Unknown entry

Source
  • rattus norvegicus (Norway rat)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / protein prenylation / inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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