7M8N
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![BU of 7m8n by Molmil](/molmil-images/mine/7m8n) | CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 16 | Descriptor: | 3C-like proteinase, 5-(3-{3-chloro-5-[(2-methylphenyl)methoxy]phenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1H,3H)-dione | Authors: | Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S. | Deposit date: | 2021-03-30 | Release date: | 2021-06-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure, 29, 2021
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5TW3
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![BU of 5tw3 by Molmil](/molmil-images/mine/5tw3) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a Non-nucleoside Inhibitor | Descriptor: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ... | Authors: | Chan, A.H, Anderson, K.S. | Deposit date: | 2016-11-11 | Release date: | 2017-03-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.853 Å) | Cite: | Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection. Mol. Pharmacol., 91, 2017
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1C8V
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![BU of 1c8v by Molmil](/molmil-images/mine/1c8v) | CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID | Descriptor: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-07-30 | Release date: | 2000-01-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
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1C29
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![BU of 1c29 by Molmil](/molmil-images/mine/1c29) | CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID | Descriptor: | 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-07-23 | Release date: | 2000-01-14 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
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1CX9
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![BU of 1cx9 by Molmil](/molmil-images/mine/1cx9) | CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID | Descriptor: | 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-08-29 | Release date: | 1999-12-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
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1CW2
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![BU of 1cw2 by Molmil](/molmil-images/mine/1cw2) | CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID | Descriptor: | 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E. | Deposit date: | 1999-08-25 | Release date: | 1999-12-21 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase. Biochemistry, 38, 1999
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4ECK
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![BU of 4eck by Molmil](/molmil-images/mine/4eck) | Crystal Structure of the Toxoplasma gondii TS-DHFR | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2012-03-26 | Release date: | 2013-10-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.516 Å) | Cite: | First Three-Dimensional Structure of Toxoplasma gondii Thymidylate Synthase-Dihydrofolate Reductase: Insights for Catalysis, Interdomain Interactions, and Substrate Channeling. Biochemistry, 52, 2013
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4KKO
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![BU of 4kko by Molmil](/molmil-images/mine/4kko) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((4-methoxy-6-(2-morpholinoethoxy)-1,3,5-triazin-2-yl)amino)-2-((3-methylbut-2-en-1-yl)oxy)benzonitrile (JLJ513), a non-nucleoside inhibitor | Descriptor: | 4-({4-methoxy-6-[2-(morpholin-4-yl)ethoxy]-1,3,5-triazin-2-yl}amino)-2-(3-methylbutoxy)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-05-06 | Release date: | 2013-08-14 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Extension into the entrance channel of HIV-1 reverse transcriptase-Crystallography and enhanced solubility. Bioorg.Med.Chem.Lett., 23, 2013
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4KY8
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![BU of 4ky8 by Molmil](/molmil-images/mine/4ky8) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, methotrexate, FdUMP and 4-((2-amino-6-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)thio)-2-chlorophenyl)-L-glutamic acid | Descriptor: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional thymidylate synthase-dihydrofolate reductase, METHOTREXATE, ... | Authors: | Kumar, V.P, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2013-08-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.084 Å) | Cite: | Substituted pyrrolo[2,3-d]pyrimidines as Cryptosporidium hominis thymidylate synthase inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4MFB
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![BU of 4mfb by Molmil](/molmil-images/mine/4mfb) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)indolizine-2-carbonitrile (JLJ555), a non-nucleoside inhibitor | Descriptor: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}indolizine-2-carbonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-08-27 | Release date: | 2013-11-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | Picomolar Inhibitors of HIV Reverse Transcriptase Featuring Bicyclic Replacement of a Cyanovinylphenyl Group. J.Am.Chem.Soc., 135, 2013
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3DGA
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![BU of 3dga by Molmil](/molmil-images/mine/3dga) | Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ... | Authors: | Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S. | Deposit date: | 2008-06-13 | Release date: | 2009-01-27 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria. Acs Chem.Biol., 4, 2009
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3DL5
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![BU of 3dl5 by Molmil](/molmil-images/mine/3dl5) | Crystal Structure of the A287F Active Site Mutant of TS-DHFR from Cryptosporidium hominis | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ... | Authors: | Vargo, M.A, Martucci, W.E, Anderson, K.S. | Deposit date: | 2008-06-26 | Release date: | 2008-08-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase. Biochemistry, 47, 2008
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3DL6
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![BU of 3dl6 by Molmil](/molmil-images/mine/3dl6) | Crystal Structure of the A287F/S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis | Descriptor: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ... | Authors: | Martucci, W.E, Vargo, M.A, Anderson, K.S. | Deposit date: | 2008-06-26 | Release date: | 2008-08-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase. Biochemistry, 47, 2008
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4LSN
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![BU of 4lsn by Molmil](/molmil-images/mine/4lsn) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-bromo-5-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ518), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-bromo-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Gray, W.T, Frey, K.M, Anderson, K.S. | Deposit date: | 2013-07-22 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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4LSL
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![BU of 4lsl by Molmil](/molmil-images/mine/4lsl) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-(4-chloro-2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ476), a non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2013-07-22 | Release date: | 2013-12-25 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structure-Based Evaluation of C5 Derivatives in the Catechol Diether Series Targeting HIV-1 Reverse Transcriptase. Chem.Biol.Drug Des., 83, 2014
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4KY4
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![BU of 4ky4 by Molmil](/molmil-images/mine/4ky4) | Crystal structure of non-classical TS inhibitor 2 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-amino-5-(phenylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Aminopterin, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.79 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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1A50
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![BU of 1a50 by Molmil](/molmil-images/mine/1a50) | CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE | Descriptor: | 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ... | Authors: | Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I. | Deposit date: | 1998-02-18 | Release date: | 1999-03-30 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Loop closure and intersubunit communication in tryptophan synthase. Biochemistry, 37, 1998
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1A5S
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![BU of 1a5s by Molmil](/molmil-images/mine/1a5s) | CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE COMPLEXED WITH 5-FLUOROINDOLE PROPANOL PHOSPHATE AND L-SER BOUND AS AMINO ACRYLATE TO THE BETA SITE | Descriptor: | 5-FLUOROINDOLE PROPANOL PHOSPHATE, PYRIDOXAL-5'-PHOSPHATE, SERINE, ... | Authors: | Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I. | Deposit date: | 1998-02-17 | Release date: | 1999-03-30 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Loop closure and intersubunit communication in tryptophan synthase. Biochemistry, 37, 1998
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4KYA
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![BU of 4kya by Molmil](/molmil-images/mine/4kya) | Crystal structure of non-classical TS inhibitor 3 in complex with Toxoplasma gondii TS-DHFR | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-Amino-5-(1-naphthylsulfanyl)-3,9-dihydro-4H-pyrimido[4,5-b]indol-4-one, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | Authors: | Sharma, H, Anderson, K.S. | Deposit date: | 2013-05-28 | Release date: | 2014-08-06 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.263 Å) | Cite: | Discovery of potent and selective inhibitors of Toxoplasma gondii thymidylate synthase for opportunistic infections. ACS Med Chem Lett, 4, 2013
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4H4M
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![BU of 4h4m by Molmil](/molmil-images/mine/4h4m) | Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-3-(3-chloro-5-(4-chloro-2-(2-(2,4-dioxo-3,4- dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)phenyl)acrylonitrile (JLJ494), a Non-nucleoside Inhibitor | Descriptor: | (2E)-3-(3-chloro-5-{4-chloro-2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}phenyl)prop-2-enenitrile, 1,2-ETHANEDIOL, Reverse transcriptase/ribonuclease H, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2012-09-17 | Release date: | 2012-12-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. J.Am.Chem.Soc., 134, 2012
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4H4O
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![BU of 4h4o by Molmil](/molmil-images/mine/4h4o) | Crystal Structure of HIV-1 Reverse Transcriptase (RT) in Complex with (E)-3-(3-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)- 4-fluorophenoxy)-5-fluorophenyl)acrylonitrile (JLJ506), A Non-nucleoside inhibitor | Descriptor: | (2E)-3-(3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-5-fluorophenyl)prop-2-enenitrile, Reverse transcriptase/ribonuclease H, Exoribonuclease H, ... | Authors: | Frey, K.M, Anderson, K.S. | Deposit date: | 2012-09-17 | Release date: | 2012-12-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Crystal Structures of HIV-1 Reverse Transcriptase with Picomolar Inhibitors Reveal Key Interactions for Drug Design. J.Am.Chem.Soc., 134, 2012
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4O44
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![BU of 4o44 by Molmil](/molmil-images/mine/4o44) | Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor | Descriptor: | 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... | Authors: | Mislak, A.C, Frey, K.M, Anderson, K.S. | Deposit date: | 2013-12-18 | Release date: | 2014-05-21 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.889 Å) | Cite: | A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
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3R9U
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![BU of 3r9u by Molmil](/molmil-images/mine/3r9u) | Thioredoxin-disulfide reductase from Campylobacter jejuni. | Descriptor: | 1,2-ETHANEDIOL, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin reductase | Authors: | Osipiuk, J, Zhou, M, Kwon, K, Anderson, K.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2011-03-25 | Release date: | 2011-04-06 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Thioredoxin-disulfide reductase from Campylobacter jejuni. To be Published
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