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Structure paper

TitleComplexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvement.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 5229-5239, Year 2010
Publish dateApr 16, 2010 (structure data deposition date)
AuthorsHuang, N. / Kolhatkar, R. / Eyobo, Y. / Sorci, L. / Rodionova, I. / Osterman, A.L. / Mackerell, A.D. / Zhang, H.
External linksJ. Med. Chem. / PubMed:20578699
MethodsX-ray diffraction
Resolution1.75 - 2.552 Å
Structure data

PDB-3mla:
BaNadD in complex with inhibitor 1_02
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-3mlb:
BaNadD in complex with inhibitor 1_02_1
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-3mmx:
Bacillus anthracis NadD (baNadD) in complex with compound 1_02_3
Method: X-RAY DIFFRACTION / Resolution: 2.552 Å

Chemicals

ChemComp-JJZ:
4-[2-(anthracen-9-ylmethylidene)hydrazino]-N-(3-chlorophenyl)-4-oxobutanamide

ChemComp-FMT:
FORMIC ACID

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

ChemComp-HOH:
WATER

ChemComp-K:
Unknown entry

ChemComp-LJZ:
4,4'-{cyclohexa-2,5-diene-1,4-diylidenebis[(E)methylylidene(E)diazene-2,1-diyl]}bis[N-(2-chlorophenyl)-4-oxobutanamide]

ChemComp-CIT:
CITRIC ACID

ChemComp-KJZ:
[(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid

Source
  • bacillus anthracis (anthrax bacterium)
KeywordsTRANSFERASE / NMNAT-inhibitor complex / enzyme-inhibitor complex / protein-inhibitor complex

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