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TitleOptimization and Mechanistic Characterization of Pyridopyrimidine Inhibitors of Bacterial Biotin Carboxylase.
Journal, issue, pagesJ. Med. Chem., Vol. 62, Page 7489-7505, Year 2019
Publish dateApr 9, 2019 (structure data deposition date)
AuthorsAndrews, L.D. / Kane, T.R. / Dozzo, P. / Haglund, C.M. / Hilderbrandt, D.J. / Linsell, M.S. / Machajewski, T. / McEnroe, G. / Serio, A.W. / Wlasichuk, K.B. ...Andrews, L.D. / Kane, T.R. / Dozzo, P. / Haglund, C.M. / Hilderbrandt, D.J. / Linsell, M.S. / Machajewski, T. / McEnroe, G. / Serio, A.W. / Wlasichuk, K.B. / Neau, D.B. / Pakhomova, S. / Waldrop, G.L. / Sharp, M. / Pogliano, J. / Cirz, R.T. / Cohen, F.
External linksJ. Med. Chem. / PubMed:31306011
MethodsX-ray diffraction
Resolution2.06 - 2.5 Å
Structure data

PDB-6oi8:
Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with 7-((1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-chloro-6-(pyridin-3-yl)phenyl)pyrido[2,3-d]pyrimidin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6oi9:
Crystal Structure of E. coli Biotin Carboxylase Complexed with 7-[3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.06 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-MQV:
7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

ChemComp-HOH:
WATER

ChemComp-MQM:
7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine

Source
  • haemophilus influenzae (strain atcc 51907 / dsm 11121 / kw20 / rd) (bacteria)
  • escherichia coli umnk88 (bacteria)
KeywordsLIGASE / ATP GRASP / CARBOXYLASE / INHIBITOR / BIOTIN CARBOXYL CARRIER PROTEIN AND CARBOXYLTRANSFERASE

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