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TitleDiscovery of Potent Inhibitors of Dihydroneopterin Aldolase Using CrystaLEAD High-Throughput X-ray Crystallographic Screening and Structure-Directed Lead Optimization.
Journal, issue, pagesJ. Med. Chem., Vol. 47, Page 1709-1718, Year 2004
Publish dateDec 8, 2003 (structure data deposition date)
AuthorsSanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. ...Sanders, W.J. / Nienaber, V.L. / Lerner, C.G. / McCall, J.O. / Merrick, S.M. / Swanson, S.J. / Harlan, J.E. / Stoll, V.S. / Stamper, G.F. / Betz, S.F. / Condroski, K.R. / Meadows, R.P. / Severin, J.M. / Walter, K.A. / Magdalinos, P. / Jakob, C.G. / Wagner, R. / Beutel, B.A.
External linksJ. Med. Chem. / PubMed:15027862
MethodsX-ray diffraction
Resolution2 - 2.7 Å
Structure data

PDB-1rri:
DHNA complex with 3-(5-amino-7-hydroxy-[1,2,3] triazolo [4,5-d]pyrimidin-2-yl)-benzoic acid
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-1rrw:
DHNA complexed with 9-methylguanine
Method: X-RAY DIFFRACTION / Resolution: 2.21 Å

PDB-1rry:
DHNA complexed with 2-amino-4-hydroxy-5-carboxyethylpyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-1rs2:
DHNA complex with 8-Amino-1,3-dimethyl-3,7-dihydropurine-2,6-dione
Method: X-RAY DIFFRACTION / Resolution: 2.31 Å

PDB-1rs4:
DHNA, 7,8-Dihydroneopterin Aldolase complexed with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)-benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-1rsd:
DHNA complex with 3-(5-Amino-7-hydroxy-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-1rsi:
DHNA complex with 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-1u68:
DHNA 7,8 DIHYDRONEOPTERIN COMPLEX
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-A45:
3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-BENZOIC ACID

ChemComp-9MG:
9-METHYLGUANINE

ChemComp-HOH:
WATER

ChemComp-204:
2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER

ChemComp-209:
8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE

ChemComp-45P:
3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE

ChemComp-PSB:
3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN-2-YL)-N-[2-(2-(HYDROXYMETHYL-PHENYLSULFANYL)-BENZYL]-BENZAMIDE

ChemComp-977:
2-AMINO-5-BROMO-6-PHENYLPYRIMIDIN-4-OL / anticancer, antivirus*YM

ChemComp-NPR:
2-AMINO-7,8-DIHYDRO-6-(1,2,3-TRIHYDROXYPROPYL)-4(1H)-PTERIDINONE

Source
  • staphylococcus aureus (bacteria)
KeywordsLYASE / DHNA complex with 3-(5-amino-7-hydroxy-[1 / 2 / 3] triazolo [4 / 5-d]pyrimidin-2-yl)-benzoic acid / DHNA complexed with 9-methylguanine / DHNA / 2-amino-4-hydroxy-5-carboxyethylpyrimidine / 7 / 8-Dihydroneop8-Amino-1 / 3-dimethyl-3 / 7-dihydropurine-2 / 6-dioneterin Aldolase / 8-Dihydroneopterin-(5-Amino-7-hydroxy-[1 / 3]triazolo[4 / 5-d]pyrimidin-2-yl)-N-(3 / 5-dichlorobenzyl)-benzamide Aldolase / 8-Dihydroneopterin Aldolase / 3-(5-Amino-7-hydroxy-[1 / 5-d]pyrimidin-2-yl)-N-[2-(2-hydroxymethyl-phenylsulfanyl)-benzyl]-benzamide / 2-Amino-5-bromo-3-hydroxy-6-phenylpyrimidine / 8 DIHYDRONEOPTERIN

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