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PDB: 253 件
3DG8
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Quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF670, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
7KRD
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BU of 7krd by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-(3-chloro-5-cyanophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ702)
分子名称: 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRF
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Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-(2-cyanovinyl)-5-fluorophenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ710)
分子名称: 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
7KRC
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BU of 7krc by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with (E)-4-(3-chloro-5-(2-cyanovinyl)phenoxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ709)
分子名称: 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
3DL5
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BU of 3dl5 by Molmil
Crystal Structure of the A287F Active Site Mutant of TS-DHFR from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ...
著者Vargo, M.A, Martucci, W.E, Anderson, K.S.
登録日2008-06-26
公開日2008-08-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase.
Biochemistry, 47, 2008
3DGA
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Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with RJF01302, NADPH, and dUMP
分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide, ...
著者Dasgupta, T, Chitnumsub, P, Maneeruttanarungroj, C, Kamchonwongpaisan, S, Nichols, S, Lyons, T.M, Tirado-Rives, J, Jorgensen, W.L, Yuthavong, Y, Anderson, K.S.
登録日2008-06-13
公開日2009-01-27
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Exploiting structural analysis, in silico screening, and serendipity to identify novel inhibitors of drug-resistant falciparum malaria.
Acs Chem.Biol., 4, 2009
1BXN
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BU of 1bxn by Molmil
THE CRYSTAL STRUCTURE OF RUBISCO FROM ALCALIGENES EUTROPHUS TO 2.7 ANGSTROMS.
分子名称: PHOSPHATE ION, PROTEIN (RIBULOSE BISPHOSPHATE CARBOXYLASE LARGE CHAIN), PROTEIN (RIBULOSE BISPHOSPHATE CARBOXYLASE SMALL CHAIN)
著者Hansen, S, Vollan, V.B, Hough, E, Andersen, K.
登録日1998-10-06
公開日1999-10-06
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献The crystal structure of rubisco from Alcaligenes eutrophus reveals a novel central eight-stranded beta-barrel formed by beta-strands from four subunits.
J.Mol.Biol., 288, 1999
3A3H
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BU of 3a3h by Molmil
CELLOTRIOSE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHERANS AT 1.6 A RESOLUTION
分子名称: ENDOGLUCANASE, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Davies, G.J, Brzozowski, A.M, Andersen, K, Schulein, M.
登録日1998-02-01
公開日1999-03-16
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase.
Biochemistry, 37, 1998
2IXQ
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BU of 2ixq by Molmil
The solution structure of the invasive tip complex from Afa-Dr fibrils
分子名称: Afimbrial adhesin AFA-III, Protein AfaD
著者Cota, E, Jones, C, Simpson, P, Altroff, H, Anderson, K.L, du Merle, L, Guignot, J, Servin, A, Le Bouguenec, C, Mardon, H, Matthews, S.
登録日2006-07-10
公開日2006-09-20
最終更新日2018-12-05
実験手法SOLUTION NMR
主引用文献The solution structure of the invasive tip complex from Afa/Dr fibrils.
Mol. Microbiol., 62, 2006
2FVN
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BU of 2fvn by Molmil
The fibrillar tip complex of the Afa/Dr adhesins from pathogen E. coli displays synergistic binding to 5 1 and v 3 integrins
分子名称: Protein afaD
著者Cota, E, Simpson, P, Anderson, K.L, Matthews, S.J.
登録日2006-01-31
公開日2007-02-27
最終更新日2022-03-09
実験手法SOLUTION NMR
主引用文献The solution structure of the invasive tip complex from Afa/Dr fibrils
Mol.Microbiol., 62, 2006
7KRE
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BU of 7kre by Molmil
Crystal Structure of HIV-1 Reverse Transcriptase in Complex with 4-((6-cyanonaphthalen-1-yl)oxy)-3-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenyl sulfurofluoridate (JLJ704)
分子名称: 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate, HIV-1 REVERSE TRANSCRIPTASE, P51 SUBUNIT, ...
著者Bertoletti, N, Ippolito, J.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-11-19
公開日2021-01-13
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.728 Å)
主引用文献Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead.
Acs Med.Chem.Lett., 12, 2021
3DL6
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BU of 3dl6 by Molmil
Crystal Structure of the A287F/S290G Active Site Mutant of TS-DHFR from Cryptosporidium hominis
分子名称: 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, DIHYDROFOLIC ACID, ...
著者Martucci, W.E, Vargo, M.A, Anderson, K.S.
登録日2008-06-26
公開日2008-08-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Explaining an unusually fast parasitic enzyme: folate tail-binding residues dictate substrate positioning and catalysis in Cryptosporidium hominis thymidylate synthase.
Biochemistry, 47, 2008
4A3H
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BU of 4a3h by Molmil
2',4' DINITROPHENYL-2-DEOXY-2-FLURO-B-D-CELLOBIOSIDE COMPLEX OF THE ENDOGLUCANASE CEL5A FROM BACILLUS AGARADHAERENS AT 1.6 A RESOLUTION
分子名称: 2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-BETA-D-CELLOBIOSIDE, PROTEIN (ENDOGLUCANASE)
著者Davies, G.J, Brzozowski, A.M, Andersen, K, Schulein, M, Mackenzie, L, Withers, S.G.
登録日1998-07-22
公開日1999-07-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Snapshots along an enzymatic reaction coordinate: analysis of a retaining beta-glycoside hydrolase.
Biochemistry, 37, 1998
5TW3
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BU of 5tw3 by Molmil
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
分子名称: 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, ...
著者Chan, A.H, Anderson, K.S.
登録日2016-11-11
公開日2017-03-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.853 Å)
主引用文献Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection.
Mol. Pharmacol., 91, 2017
3PVM
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BU of 3pvm by Molmil
Structure of Complement C5 in Complex with CVF
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Cobra venom factor, Complement C5
著者Laursen, N.S, Andersen, K.R, Braren, I, Sottrup-Jensen, L, Spillner, E, Andersen, G.R.
登録日2010-12-07
公開日2011-01-19
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (4.3 Å)
主引用文献Substrate recognition by complement convertases revealed in the C5-cobra venom factor complex.
Embo J., 30, 2011
2WSY
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BU of 2wsy by Molmil
CRYSTAL STRUCTURE OF WILD-TYPE TRYPTOPHAN SYNTHASE
分子名称: PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, TRYPTOPHAN SYNTHASE
著者Schneider, T.R, Gerhardt, E, Lee, M, Liang, P.-H, Anderson, K.S, Schlichting, I.
登録日1998-02-18
公開日1999-03-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (3.05 Å)
主引用文献Loop closure and intersubunit communication in tryptophan synthase.
Biochemistry, 37, 1998
7L12
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BU of 7l12 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 14
分子名称: (5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L14
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BU of 7l14 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 26
分子名称: 2-{3-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L13
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BU of 7l13 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 21
分子名称: (5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Zhang, C.H, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.17 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L10
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BU of 7l10 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2 (2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 4
分子名称: 2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-13
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
7L11
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BU of 7l11 by Molmil
CRYSTAL STRUCTURE OF THE SARS-COV-2(2019-NCOV) MAIN PROTEASE IN COMPLEX WITH COMPOUND 5
分子名称: 2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile, 3C-like proteinase
著者Deshmukh, M.G, Ippolito, J.A, Stone, E.A, Jorgensen, W.L, Anderson, K.S.
登録日2020-12-14
公開日2021-03-03
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations.
Acs Cent.Sci., 7, 2021
2P51
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BU of 2p51 by Molmil
Crystal structure of the S. pombe Pop2p deadenylation subunit
分子名称: MAGNESIUM ION, SPCC18.06c protein
著者Thyssen Jonstrup, A, Andersen, K.R, Van, L.B, Brodersen, D.E.
登録日2007-03-14
公開日2007-05-15
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The 1.4-A crystal structure of the S. pombe Pop2p deadenylase subunit unveils the configuration of an active enzyme
Nucleic Acids Res., 35, 2007
1CW2
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BU of 1cw2 by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-08-25
公開日1999-12-21
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1C8V
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BU of 1c8v by Molmil
CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-HYDROXYPHENYLTHIO)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-07-30
公開日2000-01-13
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999
1CX9
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CRYSTAL STRUCTURE OF THE COMPLEX OF BACTERIAL TRYPTOPHAN SYNTHASE WITH THE TRANSITION STATE ANALOGUE INHIBITOR 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID
分子名称: 4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONIC ACID, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION, ...
著者Sachpatzidis, A, Dealwis, C, Lubetsky, J.B, Liang, P.H, Anderson, K.S, Lolis, E.
登録日1999-08-29
公開日1999-12-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystallographic studies of phosphonate-based alpha-reaction transition-state analogues complexed to tryptophan synthase.
Biochemistry, 38, 1999

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