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PDB: 86 件
2AAZ
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BU of 2aaz by Molmil
Cryptococcus neoformans thymidylate synthase complexed with substrate and an antifolate
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Thymidylate synthase
著者Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M.
登録日2005-07-14
公開日2005-12-06
最終更新日2018-02-14
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
3AU0
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BU of 3au0 by Molmil
Structural and biochemical characterization of ClfB:ligand interactions
分子名称: Clumping factor B, MAGNESIUM ION
著者Ganesh, V.K, Barbu, E.M, Deivanayagam, C.C.S, Le, B, Anderson, A.S, Matsuka, Y, Lin, S.L, Foster, T.F, Narayana, S.V.L, Hook, M.
登録日2011-01-28
公開日2011-05-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Structural and biochemical characterization of ClfB:ligand interactions
To be published
2A9W
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E. coli TS complexed with dUMP and inhibitor GA9
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-BROMOPHENOL, 3,3-BIS(3-BROMO-4-HYDROXYPHENYL)-7-CHLORO-1H,3H-BENZO[DE]ISOCHROMEN-1-ONE, ...
著者Finer-Moore, J.S, Anderson, A.C, O'Neil, R.H, Costi, M.P, Ferrari, S, Krucinski, J, Stroud, R.M.
登録日2005-07-12
公開日2005-10-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Acta Crystallogr.,Sect.D, 61, 2005
5ECC
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BU of 5ecc by Molmil
Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(2-methoxy-5-(pyridin-4-yl)phenyl)prop-1-yn-1-yl)pyrimidine-2,4-diamine
分子名称: 6-ethyl-5-{3-[2-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, CALCIUM ION, Dehydrofolate reductase type I, ...
著者Lombardo, M.N, Anderson, A.C.
登録日2015-10-20
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Crystal Structures of Trimethoprim-Resistant DfrA1 Rationalize Potent Inhibition by Propargyl-Linked Antifolates.
ACS Infect Dis, 2, 2016
2JQM
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BU of 2jqm by Molmil
Yellow Fever Envelope Protein Domain III NMR Structure (S288-K398)
分子名称: Envelope protein E
著者Volk, D.E, Gandham, S.H, May, F.J, Anderson, A, Barrett, A.D, Gorenstein, D.G.
登録日2007-06-03
公開日2008-06-10
最終更新日2023-12-20
実験手法SOLUTION NMR
主引用文献Structure of yellow fever virus envelope protein domain III.
Virology, 394, 2009
5ECX
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Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(6-(pyridin-4-yl)benzo[d][1,3]dioxol-4-yl)but-1-yn-1-yl)pyrimidine-2,4-diamine
分子名称: 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine, Dehydrofolate reductase type I, GLYCEROL, ...
著者Lombardo, M.N, Anderson, A.C.
登録日2015-10-20
公開日2016-05-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Crystal Structures of Trimethoprim-Resistant DfrA1 Rationalize Potent Inhibition by Propargyl-Linked Antifolates.
ACS Infect Dis, 2, 2016
5JA3
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Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta- NADPH and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-4'-methoxy-[1,1'-b iphenyl]-4-carboxylic acid (UCP1106)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-4-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Hajian, B, Anderson, A.C.
登録日2016-04-11
公開日2016-08-24
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.814 Å)
主引用文献Propargyl-Linked Antifolates Are Potent Inhibitors of Drug-Sensitive and Drug-Resistant Mycobacterium tuberculosis.
Plos One, 11, 2016
5HF2
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Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
分子名称: 4-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]prop-2-ynyl]-5-methoxy-phenyl]benzoic acid, Dihydrofolate reductase, GLYCEROL, ...
著者Reeve, S.M, Anderson, A.C.
登録日2016-01-06
公開日2017-01-18
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.81 Å)
主引用文献Staphylococcus aureus Dihydrofolate Reductase complexed with cyclized alpha-NADPH anomer and 3'-(3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-yn-1-yl)-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid (UCP1175)
To Be Published
1QZF
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BU of 1qzf by Molmil
Crystal structure of DHFR-TS from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, FOLIC ACID, ...
著者O'Neil, R.H, Lilien, R.H, Donald, B.R, Stroud, R.M, Anderson, A.C.
登録日2003-09-16
公開日2003-11-11
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Phylogenetic classification of protozoa based on the structure of the linker domain in the bifunctional enzyme, dihydrofolate reductase-thymidylate synthase
J.Biol.Chem., 278, 2003
4KBN
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BU of 4kbn by Molmil
human dihydrofolate reductase complexed with NADPH and 5-{3-[3-(3,5-pyrimidine)]-phenyl-prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4diamine
分子名称: 6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, AMMONIUM ION, CHLORIDE ION, ...
著者Lamb, K.M, Anderson, A.C.
登録日2013-04-23
公開日2013-10-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
4KAK
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BU of 4kak by Molmil
Crystal structure of human dihydrofolate reductase complexed with NADPH and 6-ethyl-5-[(3S)-3-[3-methoxy-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
分子名称: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CALCIUM ION, Dihydrofolate reductase, ...
著者Lamb, K.M, Anderson, A.C.
登録日2013-04-22
公開日2013-10-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
4KFJ
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BU of 4kfj by Molmil
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]prop-1-yn-1-yl}6-ethylprimidine-2,4-diamine
分子名称: 6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, CHLORIDE ION, Dihydrofolate reductase, ...
著者Lamb, K.M, Anderson, A.C.
登録日2013-04-26
公開日2013-10-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
4KD7
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BU of 4kd7 by Molmil
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine
分子名称: 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Lamb, K.M, Anderson, A.C.
登録日2013-04-24
公開日2013-10-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.715 Å)
主引用文献Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
3LG4
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BU of 3lg4 by Molmil
Staphylococcus aureus V31Y, F92I mutant dihydrofolate reductase complexed with NADPH and 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
分子名称: 5-[(3S)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Frey, K.M, Anderson, A.C.
登録日2010-07-08
公開日2010-07-28
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Predicting resistance mutations using protein design algorithms.
Proc.Natl.Acad.Sci.USA, 107, 2010
4KEB
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BU of 4keb by Molmil
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5-(isoquin-5-yl)phenyl]but-1-yn-1-yl}6-ethylpyrimidine-2,4-diamine
分子名称: 6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, Dihydrofolate reductase, FOLIC ACID, ...
著者Lamb, K.M, Anderson, A.C.
登録日2013-04-25
公開日2013-10-09
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Elucidating features that drive the design of selective antifolates using crystal structures of human dihydrofolate reductase.
Biochemistry, 52, 2013
3I8A
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Staphylococcus aureus H30N, F98Y Dihydrofolate Reductase complexed with NADPH and 2,4-diamino-5-(3-(2,5-dimethoxyphenyl)prop-1-ynyl)-6-ethylpyrimidine (UCP120B)
分子名称: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Frey, K.M, Lombardo, M.N, Anderson, A.C.
登録日2009-07-09
公開日2010-02-09
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.41 Å)
主引用文献Towards the understanding of resistance mechanisms in clinically isolated trimethoprim-resistant, methicillin-resistant Staphylococcus aureus dihydrofolate reductase.
J.Struct.Biol., 170, 2010
3NAV
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BU of 3nav by Molmil
Crystal structure of an alpha subunit of tryptophan synthase from Vibrio cholerae O1 biovar El Tor str. N16961
分子名称: 1,2-ETHANEDIOL, Tryptophan synthase alpha chain
著者Nocek, B, Makowska-Grzyska, M, Kwon, K, Anderson, A, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2010-06-02
公開日2010-06-30
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of an alpha subunit of tryptophan synthase from Vibrio cholerae O1 biovar El Tor str. N16961
To be Published
4OSG
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BU of 4osg by Molmil
Klebsiella pneumoniae complexed with NADPH and 6-ethyl-5-[(3R)-3-[3-methoxyl-5-(pyridine-4-yl)phenyl]but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP1006)
分子名称: 6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine, CACODYLATE ION, CALCIUM ION, ...
著者Lamb, K.M, Anderson, A.C.
登録日2014-02-12
公開日2014-12-03
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal Structures of Klebsiella pneumoniae Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal Features for Potency and Selectivity.
Antimicrob.Agents Chemother., 58, 2014
4HOF
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Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (UCP111H)
分子名称: 5-[3-(2-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, Dihydrofolate reductase, GLYCEROL, ...
著者Paulsen, J.L, Anderson, A.C.
登録日2012-10-22
公開日2014-03-19
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.76 Å)
主引用文献Propargyl-Linked Antifolates are Dual Inhibitors of Candida albicans and Candida glabrata.
J.Med.Chem., 57, 2014
3QLZ
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BU of 3qlz by Molmil
Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine (UCP130B)
分子名称: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine, MAGNESIUM ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLX
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Candida glabrata dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)
分子名称: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.239 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLS
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BU of 3qls by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)
分子名称: 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.733 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLR
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BU of 3qlr by Molmil
Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)
分子名称: 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine, GLYCEROL, GLYCINE, ...
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.149 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
3QLW
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Candida albicans dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine (UCP120B)
分子名称: 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative uncharacterized protein CaJ7.0360
著者Paulsen, J.L, Bendel, S.D, Anderson, A.C.
登録日2011-02-03
公開日2011-07-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.504 Å)
主引用文献Crystal Structures of Candida albicans Dihydrofolate Reductase Bound to Propargyl-Linked Antifolates Reveal the Flexibility of Active Site Loop Residues Critical for Ligand Potency and Selectivity.
Chem.Biol.Drug Des., 78, 2011
4Q6A
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Staphylococcus aureus V31L, F98Y Mutant Dihydrofolate Reductase Complexed with NADPH
分子名称: ACETATE ION, Dihydrofolate reductase, GLYCEROL, ...
著者Reeve, S.M, Anderson, A.C.
登録日2014-04-21
公開日2014-12-31
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.099 Å)
主引用文献Protein design algorithms predict viable resistance to an experimental antifolate.
Proc.Natl.Acad.Sci.USA, 112, 2015

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