7YCF
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![BU of 7ycf by Molmil](/molmil-images/mine/7ycf) | HYDROXYNITRILE LYASE FROM THE MILLIPEDE, Oxidus gracilis IN ACETONITRILE | Descriptor: | 2-HYDROXY-2-METHYLPROPANENITRILE, CHLORIDE ION, Hydroxynitrile lyase, ... | Authors: | Chaikaew, S, Watanabe, Y, Zheng, D, Motojima, F, Asano, Y. | Deposit date: | 2022-07-01 | Release date: | 2024-01-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Site-Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions. Chembiochem, 25, 2024
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7YCB
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![BU of 7ycb by Molmil](/molmil-images/mine/7ycb) | HYDROXYNITRILE LYASE FROM THE MILLIPEDE | Descriptor: | CHLORIDE ION, GLYCEROL, Hydroxynitrile lyase, ... | Authors: | Chaikaew, S, Watanabe, Y, Zheng, D, Motojima, F, Asano, Y. | Deposit date: | 2022-07-01 | Release date: | 2024-01-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Site-Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions. Chembiochem, 25, 2024
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7YCT
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![BU of 7yct by Molmil](/molmil-images/mine/7yct) | HYDROXYNITRILE LYASE FROM THE MILLIPEDE, Oxidus gracilis complexed with (R)-2-Chloromandelonitrile | Descriptor: | (2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile, GLYCEROL, Hydroxynitrile lyase, ... | Authors: | Chaikaew, S, Watanabe, Y, Zheng, D, Motojima, F, Asano, Y. | Deposit date: | 2022-07-01 | Release date: | 2024-01-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Site-Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions. Chembiochem, 25, 2024
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7YAX
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![BU of 7yax by Molmil](/molmil-images/mine/7yax) | HYDROXYNITRILE LYASE FROM THE MILLIPEDE, | Descriptor: | CHLORIDE ION, Hydroxynitrile lyase, SULFATE ION | Authors: | Chaikaew, S, Watanabe, Y, Zheng, D, Motojima, F, Asano, Y. | Deposit date: | 2022-06-28 | Release date: | 2024-01-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Site-Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions. Chembiochem, 25, 2024
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7YCD
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![BU of 7ycd by Molmil](/molmil-images/mine/7ycd) | HYDROXYNITRILE LYASE FROM THE MILLIPEDE, Oxidus gracilis bound with (R)-(+)-ALPHA-HYDROXYBENZENE-ACETONITRILE | Descriptor: | (2R)-hydroxy(phenyl)ethanenitrile, Hydroxynitrile lyase, SULFATE ION | Authors: | Chaikaew, S, Watanabe, Y, Zheng, D, Motojima, F, Asano, Y. | Deposit date: | 2022-07-01 | Release date: | 2024-01-24 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Structure-Based Site-Directed Mutagenesis of Hydroxynitrile Lyase from Cyanogenic Millipede, Oxidus gracilis for Hydrocyanation and Henry Reactions. Chembiochem, 25, 2024
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5N2L
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![BU of 5n2l by Molmil](/molmil-images/mine/5n2l) | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 2, SULFATE ION, ... | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline analogue To Be Published
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5N2M
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![BU of 5n2m by Molmil](/molmil-images/mine/5n2m) | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Wiggers, H.J, Picaud, S, Fedorov, O, Krojer, T, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2017-02-07 | Release date: | 2018-02-28 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with a tetrahydroquinoline analogue To Be Published
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1CW6
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![BU of 1cw6 by Molmil](/molmil-images/mine/1cw6) | REFINED SOLUTION STRUCTURE OF LEUCOCIN A | Descriptor: | TYPE IIA BACTERIOCIN LEUCOCIN A | Authors: | Wang, Y, Henz, M.E, Gallagher, N.L.F, Chai, S, Yan, L.Z, Gibbs, A.C, Stiles, M.E, Wishart, D.S, Vederas, J.C. | Deposit date: | 1999-08-25 | Release date: | 1999-09-08 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Solution structure of carnobacteriocin B2 and implications for structure-activity relationships among type IIa bacteriocins from lactic acid bacteria. Biochemistry, 38, 1999
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1CW5
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![BU of 1cw5 by Molmil](/molmil-images/mine/1cw5) | SOLUTION STRUCTURE OF CARNOBACTERIOCIN B2 | Descriptor: | TYPE IIA BACTERIOCIN CARNOBACTERIOCIN B2 | Authors: | Wang, Y, Henz, M.E, Gallagher, N.L.F, Chai, S, Yan, L.Z, Gibbs, A.C, Stiles, M.E, Wishart, D.S, Vederas, J.C. | Deposit date: | 1999-08-25 | Release date: | 1999-09-07 | Last modified: | 2022-02-16 | Method: | SOLUTION NMR | Cite: | Solution structure of carnobacteriocin B2 and implications for structure-activity relationships among type IIa bacteriocins from lactic acid bacteria. Biochemistry, 38, 1999
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2HJI
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![BU of 2hji by Molmil](/molmil-images/mine/2hji) | Structural model for the Fe-containing isoform of acireductone dioxygenase | Descriptor: | E-2/E-2' protein, FE (II) ION | Authors: | Pochapsky, T.C, Ju, T, Maroney, M.J, Chai, S.C. | Deposit date: | 2006-06-30 | Release date: | 2006-10-24 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | One Protein, Two Enzymes Revisited: A Structural Entropy Switch Interconverts the Two Isoforms of Acireductone Dioxygenase J.Mol.Biol., 363, 2006
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5X0R
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![BU of 5x0r by Molmil](/molmil-images/mine/5x0r) | Crystal Structure of PXR LBD Complexed with SJB7 | Descriptor: | 4-[(4-tert-butylphenyl)sulfonyl]-1-(2,4-dimethoxy-5-methylphenyl)-5-methyl-1H-1,2,3-triazole, Nuclear receptor coactivator 1, Nuclear receptor subfamily 1 group I member 2 | Authors: | Lv, L, Lin, W, Chai, S.C, Zhang, Q, Chen, T. | Deposit date: | 2017-01-23 | Release date: | 2017-10-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.665 Å) | Cite: | SPA70 is a potent antagonist of human pregnane X receptor. Nat Commun, 8, 2017
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5EK9
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![BU of 5ek9 by Molmil](/molmil-images/mine/5ek9) | Crystal structure of the second bromodomain of human BRD2 in complex with a tetrahydroquinoline inhibitor | Descriptor: | Bromodomain-containing protein 2, propan-2-yl ~{N}-[(2~{S},4~{R})-1-ethanoyl-6-(furan-2-yl)-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate | Authors: | Tallant, C, Slavish, P.J, Siejka, P, Bharatham, N, Shadrick, W.R, Chai, S, Young, B.M, Boyd, V.A, Heroven, C, Picaud, S, Fedorov, O, Chen, T, Lee, R.E, Guy, R.K, Shelat, A.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2015-11-03 | Release date: | 2016-11-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Exploiting a water network to achieve enthalpy-driven, bromodomain-selective BET inhibitors. Bioorg. Med. Chem., 26, 2018
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3D27
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![BU of 3d27 by Molmil](/molmil-images/mine/3d27) | E. coli methionine aminopeptidase with Fe inhibitor W29 | Descriptor: | 4-(3-ethylthiophen-2-yl)benzene-1,2-diol, MANGANESE (II) ION, Methionine aminopeptidase | Authors: | Ye, Q.Z, Chai, S, He, H.Z. | Deposit date: | 2008-05-07 | Release date: | 2008-08-19 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of inhibitors of Escherichia coli methionine aminopeptidase with the Fe(II)-form selectivity and antibacterial activity. J.Med.Chem., 51, 2008
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1JI3
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![BU of 1ji3 by Molmil](/molmil-images/mine/1ji3) | CRYSTAL STRUCTURE OF THE FIRST THERMOSTABLE BACTERIAL LIPASE FROM BACILLUS STEAROTHERMOPHILUS | Descriptor: | CALCIUM ION, ZINC ION, lipase | Authors: | Tyndall, J.D.A, Sinchaikul, S, Fothergill-Gilmore, L.A, Taylor, P, Walkinshaw, M.D. | Deposit date: | 2001-06-29 | Release date: | 2002-11-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal Structure of a Thermostable Lipase from Bacillus stearothermophilus P1 J.Mol.Biol., 323, 2002
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7OFG
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![BU of 7ofg by Molmil](/molmil-images/mine/7ofg) | |
7OTD
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![BU of 7otd by Molmil](/molmil-images/mine/7otd) | Oxytocin NMR solution structure | Descriptor: | AMINO GROUP, COPPER (II) ION, UNK-TYR-ILE-GLN-ASN-CYS-PRO-LEU-GLY | Authors: | Shalev, D.E, Alshanski, I, Yitzchaik, S, Hurevich, M. | Deposit date: | 2021-06-10 | Release date: | 2021-10-13 | Method: | SOLUTION NMR | Cite: | Determining the structure and binding mechanism of oxytocin-Cu 2+ complex using paramagnetic relaxation enhancement NMR analysis. J.Biol.Inorg.Chem., 26, 2021
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7FGX
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![BU of 7fgx by Molmil](/molmil-images/mine/7fgx) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P39, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 6-hexyl-5-phenyl-pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7FGY
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![BU of 7fgy by Molmil](/molmil-images/mine/7fgy) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, J, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7FGW
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![BU of 7fgw by Molmil](/molmil-images/mine/7fgw) | Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with pyrimethamine, NADPH and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-2,4-DIAMINE, BENZAMIDINE, ... | Authors: | Vanichtanankul, J, Yoomuang, A, Taweechai, S, Saeyang, T, Yuvaniyama, Y, Tarnchompoo, B, Yuthavong, Y, Kamchonwongpaisan, S. | Deposit date: | 2021-07-28 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Structural Insight into Effective Inhibitors' Binding to Toxoplasma gondii Dihydrofolate Reductase Thymidylate Synthase. Acs Chem.Biol., 17, 2022
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7DP4
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![BU of 7dp4 by Molmil](/molmil-images/mine/7dp4) | Crystal structure of wild type Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, METHOTREXATE, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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7DP5
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![BU of 7dp5 by Molmil](/molmil-images/mine/7dp5) | Crystal structure of mutant V45A Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate and methotrexate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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7DP6
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![BU of 7dp6 by Molmil](/molmil-images/mine/7dp6) | Crystal structure of mutant V45T Brugia malayi thymidylate synthase complexed with 2'-deoxyuridine monophosphate | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, BETA-MERCAPTOETHANOL, GLYCEROL, ... | Authors: | Keyunratsami, K, Nualnoi, T, Wongkamchai, S, Songsiriritthigul, C, Chen, C.-J, Canyuk, B. | Deposit date: | 2020-12-18 | Release date: | 2021-12-22 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystallographic investigation and inhibition of Brugia malayi thymidylate synthase by a folate analog To Be Published
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4DPH
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![BU of 4dph by Molmil](/molmil-images/mine/4dph) | Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P65 and NADPH | Descriptor: | 2,4-diamino-6-methyl-5-[3-(2,4,5-trichlorophenoxy)propyloxy]pyrimidine, BETA-MERCAPTOETHANOL, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | Deposit date: | 2012-02-13 | Release date: | 2012-11-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target Proc.Natl.Acad.Sci.USA, 109, 2012
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4DP3
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![BU of 4dp3 by Molmil](/molmil-images/mine/4dp3) | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with P218 and NADPH | Descriptor: | 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | Deposit date: | 2012-02-13 | Release date: | 2012-11-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target Proc.Natl.Acad.Sci.USA, 109, 2012
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4DPD
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![BU of 4dpd by Molmil](/molmil-images/mine/4dpd) | WILD TYPE PLASMODIUM FALCIPARUM DIHYDROFOLATE REDUCTASE-THYMIDYLATE SYNTHASE (PfDHFR-TS), DHF COMPLEX, NADP+, dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, DIHYDROFOLIC ACID, ... | Authors: | Yuthavong, Y, Vilaivan, T, Kamchonwongpaisan, S, Charman, S.A, McLennan, D.N, White, K.L, Vivas, L, Bongard, E, Chitnumsub, P, Tarnchompoo, B, Thongphanchang, C, Taweechai, S, Vanichtanakul, J, Arwon, U, Fantauzzi, P, Yuvaniyama, J, Charman, W.N, Matthews, D. | Deposit date: | 2012-02-13 | Release date: | 2012-11-14 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Malarial dihydrofolate reductase as a paradigm for drug development against a resistance-compromised target Proc.Natl.Acad.Sci.USA, 109, 2012
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