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Structure paper

TitleRational Exploration of 2,4-Diaminopyrimidines as DHFR Inhibitors Active against Mycobacterium abscessus and Mycobacterium avium , Two Emerging Human Pathogens.
Journal, issue, pagesJ. Med. Chem., Year 2024
Publish dateSep 19, 2020 (structure data deposition date)
AuthorsAndrade Meirelles, M. / Almeida, V.M. / Sullivan, J.R. / de Toledo, I. / Dos Reis, C.V. / Cunha, M.R. / Zigweid, R. / Shim, A. / Sankaran, B. / Woodward, E.L. ...Andrade Meirelles, M. / Almeida, V.M. / Sullivan, J.R. / de Toledo, I. / Dos Reis, C.V. / Cunha, M.R. / Zigweid, R. / Shim, A. / Sankaran, B. / Woodward, E.L. / Seibold, S. / Liu, L. / Mian, M.R. / Battaile, K.P. / Riley, J. / Duncan, C. / Simeons, F.R.C. / Ferguson, L. / Joji, H. / Read, K.D. / Lovell, S. / Staker, B.L. / Behr, M.A. / Pilli, R.A. / Counago, R.M.
External linksJ. Med. Chem. / PubMed:39468773
MethodsX-ray diffraction
Resolution1.1 - 2 Å
Structure data

PDB-7k6c:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium abscessus ATCC 19977 / DSM 44196 with NADP and inhibitor P218
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8f80:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM738
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-8f81:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM777
Method: X-RAY DIFFRACTION / Resolution: 1.3 Å

PDB-8f82:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM845
Method: X-RAY DIFFRACTION / Resolution: 1.2 Å

PDB-8f83:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM846
Method: X-RAY DIFFRACTION / Resolution: 1.32 Å

PDB-8f84:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM787
Method: X-RAY DIFFRACTION / Resolution: 1.1 Å

PDB-8f85:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM851
Method: X-RAY DIFFRACTION / Resolution: 1.15 Å

PDB-8ta0:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM881
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8ta1:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM907
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-8tbr:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor MAM758
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-NAP:
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

ChemComp-MMV:
3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

ChemComp-CA:
Unknown entry

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-XJB:
3-[2-(3-{[2,4-diamino-6-(4-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

ChemComp-GOL:
GLYCEROL

ChemComp-XJN:
3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

ChemComp-XJT:
3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

ChemComp-MPD:
(4S)-2-METHYL-2,4-PENTANEDIOL / precipitant*YM

ChemComp-BR:
BROMIDE ION

ChemComp-XJZ:
3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid

ChemComp-IMD:
IMIDAZOLE

ChemComp-XK8:
3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid

ChemComp-XKI:
3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid


ChemComp, No image

ChemComp-DQI:
Unknown entry

ChemComp-NA:
Unknown entry

ChemComp-ACT:
ACETATE ION


ChemComp, No image

ChemComp-EII:
Unknown entry

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM


ChemComp, No image

ChemComp-HIJ:
Unknown entry

Source
  • mycobacteroides abscessus (strain atcc 19977 / dsm 44196 / cip 104536 / jcm 13569 / nctc 13031 / tmc 1543) (bacteria)
  • mycobacterium ulcerans (bacteria)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / SSGCID / SDDC / inhibitor / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / OXIDOREDUCTASE/INHIBITOR / OXIDOREDUCTASE-INHIBITOR complex / Dihydrofolate reductase

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