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Structure paper

TitleFragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis.
Journal, issue, pagesJ. Med. Chem., Vol. 61, Page 2806-2822, Year 2018
Publish dateAug 23, 2017 (structure data deposition date)
AuthorsTrapero, A. / Pacitto, A. / Singh, V. / Sabbah, M. / Coyne, A.G. / Mizrahi, V. / Blundell, T.L. / Ascher, D.B. / Abell, C.
External linksJ. Med. Chem. / PubMed:29547284
MethodsX-ray diffraction
Resolution1.45 - 1.78 Å
Structure data

PDB-5ou1:
M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844)
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-5ou2:
M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744)
Method: X-RAY DIFFRACTION / Resolution: 1.45 Å

PDB-5ou3:
M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

Chemicals

ChemComp-IMP:
INOSINIC ACID

ChemComp-AUQ:
(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide

ChemComp-HOH:
WATER

ChemComp-36Y:
4-(4-bromophenyl)-1H-imidazole

ChemComp-AUN:
(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide

Source
  • mycobacterium thermoresistibile (strain atcc 19527 / dsm 44167 / cip 105390 / jcm 6362 / nctc 10409 / 316) (bacteria)
KeywordsOXIDOREDUCTASE / Complex / Fragment / IMPDH

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