4CS7
 
 | | Crystal structure of the asymmetric human metapneumovirus M2-1 tetramer, form 1 | | Descriptor: | M2-1, ZINC ION | | Authors: | Leyrat, C, Renner, M, Harlos, K, Grimes, J.M. | | Deposit date: | 2014-03-05 | | Release date: | 2014-05-28 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Drastic Changes in Conformational Dynamics of the Antiterminator M2-1 Regulate Transcription Efficiency in Pneumovirinae.
Elife, 3, 2014
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4CS9
 | | Crystal structure of the asymmetric human metapneumovirus M2-1 tetramer bound to adenosine monophosphate | | Descriptor: | ADENOSINE MONOPHOSPHATE, M2-1, ZINC ION | | Authors: | Leyrat, C, Renner, M, Harlos, K, Grimes, J.M. | | Deposit date: | 2014-03-05 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Drastic Changes in Conformational Dynamics of the Antiterminator M2-1 Regulate Transcription Efficiency in Pneumovirinae.
Elife, 3, 2014
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7GNE
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-ENA-5d9157e9-6 (Mpro-P2605) | | Descriptor: | (4R)-6-chloro-4-methyl-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7GNA
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with ALP-POS-4483ae88-4 (Mpro-P2415) | | Descriptor: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.093 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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7L5S
 | | Crystal Structure of Haemophilus influenzae MtsZ at pH 5.5 | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, MOLYBDENUM ATOM, OXYGEN ATOM, ... | | Authors: | Struwe, M.A, Luo, Z, Kappler, U, Kobe, B. | | Deposit date: | 2020-12-22 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Active site architecture reveals coordination sphere flexibility and specificity determinants in a group of closely related molybdoenzymes.
J.Biol.Chem., 296, 2021
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7L5I
 | | Crystal Structure of Haemophilus influenzae MtsZ at pH 7.0 | | Descriptor: | 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Struwe, M.A, Luo, Z, Kappler, U, Kobe, B. | | Deposit date: | 2020-12-22 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.733 Å) | | Cite: | Active site architecture reveals coordination sphere flexibility and specificity determinants in a group of closely related molybdoenzymes.
J.Biol.Chem., 296, 2021
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4QG1
 | | Crystal structure of the tetrameric GTP/dATP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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4QFX
 | | Crystal structure of the tetrameric dGTP/dATP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-21 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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4QG2
 | | Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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7GND
 | | Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with MIK-UNK-78dbf1b8-1 (Mpro-P2601) | | Descriptor: | (4S)-6-chloro-1,1-dioxo-N-(5,6,7,8-tetrahydroisoquinolin-4-yl)-1,2,3,4-tetrahydro-1lambda~6~,2-benzothiazine-4-carboxamide, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-11 | | Release date: | 2023-11-08 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.655 Å) | | Cite: | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors.
Science, 382, 2023
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4CS8
 | | Crystal structure of the asymmetric human metapneumovirus M2-1 tetramer, form 2 | | Descriptor: | M2-1, ZINC ION | | Authors: | Leyrat, C, Renner, M, Harlos, K, Grimes, J.M. | | Deposit date: | 2014-03-05 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Drastic Changes in Conformational Dynamics of the Antiterminator M2-1 Regulate Transcription Efficiency in Pneumovirinae.
Elife, 3, 2014
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4QFZ
 | | Crystal structure of the tetrameric dGTP/dTTP-bound SAMHD1 (RN206) mutant catalytic core | | Descriptor: | 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, Deoxynucleoside triphosphate triphosphohydrolase SAMHD1, MAGNESIUM ION, ... | | Authors: | Koharudin, L.M.I, Wu, Y, DeLucia, M, Mehrens, J, Gronenborn, A.M, Ahn, J. | | Deposit date: | 2014-05-22 | | Release date: | 2014-10-15 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Basis of Allosteric Activation of Sterile alpha Motif and Histidine-Aspartate Domain-containing Protein 1 (SAMHD1) by Nucleoside Triphosphates.
J.Biol.Chem., 289, 2014
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7LAJ
 | | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to Ro3280 | | Descriptor: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2 | | Authors: | Karim, M.R, Bikowitz, M, Chan, A, Schonbrunn, E. | | Deposit date: | 2021-01-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.854 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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3H26
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | 2-amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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7LAI
 | | Crystal structure of the first bromodomain (BD1) of human BRD2 bound to BI2536 | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2 | | Authors: | Karim, M.R, Bikowitz, M, Schonbrunn, E. | | Deposit date: | 2021-01-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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4UVB
 | | LSD1(KDM1A)-CoREST in complex with 1-Methyl-Tranylcypromine (1S,2R) | | Descriptor: | LYSINE-SPECIFIC HISTONE DEMETHYLASE 1A, REST COREPRESSOR 1, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3S,3aS,7aS)-1-amino-1,10,11-trimethyl-4,6-dioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate | | Authors: | Vianello, P, Botrugno, O, Cappa, A, Ciossani, G, Dessanti, P, Mai, A, Mattevi, A, Meroni, G, Minucci, S, Thaler, F, Tortorici, M, Trifiro, P, Valente, S, Villa, M, Varasi, M, Mercurio, C. | | Deposit date: | 2014-08-05 | | Release date: | 2014-09-10 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Synthesis, Biological Activity and Mechanistic Insights of 1-Substituted Cyclopropylamine Derivatives: A Novel Class of Irreversible Inhibitors of Histone Demethylase Kdm1A.
Eur.J.Med.Chem., 86C, 2014
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6Q90
 | | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
To Be Published
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8XGA
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7M1Q
 | | Human ABCA4 structure in complex with N-ret-PE | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Retinal-specific phospholipid-transporting ATPase ABCA4, ... | | Authors: | Scortecci, J.F, Van Petegem, F, Molday, R.S. | | Deposit date: | 2021-03-14 | | Release date: | 2021-09-08 | | Last modified: | 2021-10-20 | | Method: | ELECTRON MICROSCOPY (2.92 Å) | | Cite: | Cryo-EM structures of the ABCA4 importer reveal mechanisms underlying substrate binding and Stargardt disease.
Nat Commun, 12, 2021
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6ZGX
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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3H2O
 | | Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase | | Descriptor: | 4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid, Dihydropteroate synthase, SULFATE ION | | Authors: | Yun, M.-K, White, S.W. | | Deposit date: | 2009-04-14 | | Release date: | 2009-12-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural studies of pterin-based inhibitors of dihydropteroate synthase.
J.Med.Chem., 53, 2010
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7L9G
 | | Crystal structure of the second bromodomain (BD2) of human BRD2 bound to BI2536 | | Descriptor: | 1,2-ETHANEDIOL, 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 2, ... | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2021-11-17 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.36 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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1WBF
 | | WINGED BEAN LECTIN, SACCHARIDE FREE FORM | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, MANGANESE (II) ION, ... | | Authors: | Manoj, N, Srinivas, V.R, Suguna, K. | | Deposit date: | 1998-12-16 | | Release date: | 1999-12-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure of basic winged-bean lectin and a comparison with its saccharide-bound form.
Acta Crystallogr.,Sect.D, 55, 1999
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7LXJ
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6ZGY
 | | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2020-06-20 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia.
Acs Chem.Biol., 16, 2021
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