4CZY
 
 | | Complex of Neurospora crassa PAN2 (WD40-CS1) with PAN3 (pseudokinase and C-term) | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, PAB-DEPENDENT POLY(A)-SPECIFIC RIBONUCLEASE SUBUNIT PAN2, ... | | Authors: | Jonas, S, Izaurralde, E, Weichenrieder, O. | | Deposit date: | 2014-04-22 | | Release date: | 2014-06-04 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | An Asymmetric Pan3 Dimer Recruits a Single Pan2 Exonuclease to Mediate Mrna Deadenylation and Decay.
Nat.Struct.Mol.Biol., 21, 2014
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3ZED
 | | X-ray structure of the birnavirus VP1-VP3 complex | | Descriptor: | CAPSID PROTEIN VP3, GLYCEROL, POTASSIUM ION, ... | | Authors: | Bahar, M.W, Sarin, L.P, Graham, S.C, Pang, J, Bamford, D.H, Stuart, D.I, Grimes, J.M. | | Deposit date: | 2012-12-04 | | Release date: | 2013-01-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of a Vp1-Vp3 Complex Suggests How Birnaviruses Package the Vp1 Polymerase.
J.Virol., 87, 2013
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7T5J
 | | Crystal Structure of Strictosidine Synthase in complex with S-IPA (2-(1H-indol-3-yl) propan-1-amine) | | Descriptor: | (2S)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | | Deposit date: | 2021-12-12 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids
to be published
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7T5I
 | | Crystal Structure of Strictosidine Synthase in complex with R-IPA(2-(1H-indol-3-yl) propan-1-amine) | | Descriptor: | (2R)-2-(1H-indol-3-yl)propan-1-amine, Strictosidine synthase | | Authors: | Liu, H, Panjikar, S, Futamura, Y, Shao, N, Osada, H, Zou, H. | | Deposit date: | 2021-12-12 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.94 Å) | | Cite: | Beta-Branched Tryptamine Provoked Non Sandwich-Like-Mode Catalysis of Strictosidine Synthase to Antimalarial Indole Alkaloids
to be published
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5V6V
 | | Crystal structure of small molecule aziridine 3 covalently bound to K-Ras G12C | | Descriptor: | 3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one, CALCIUM ION, GLYCEROL, ... | | Authors: | McGregor, L.M, Jenkins, M, Kerwin, C, Burke, J.E, Shokat, K.M. | | Deposit date: | 2017-03-17 | | Release date: | 2017-06-28 | | Last modified: | 2019-11-20 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Expanding the Scope of Electrophiles Capable of Targeting K-Ras Oncogenes.
Biochemistry, 56, 2017
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6B90
 | | Multiconformer model of apo WT PTP1B with glycerol at 100 K (ALTERNATIVE REFINEMENT OF PDB 1SUG showing conformational heterogeneity) | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B8T
 | | Multiconformer model of apo WT PTP1B with glycerol at 240 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-09 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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6B8E
 | | Multiconformer model of apo WT PTP1B with glycerol at 180 K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | Deposit date: | 2017-10-06 | | Release date: | 2018-06-20 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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7TQ7
 | | Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 13c | | Descriptor: | N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucinamide, Orf1a protein, TETRAETHYLENE GLYCOL | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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4N09
 | | Structure of Trypanosoma brucei brucei adenosine kinase in complex with adenosine and AMPPNP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Timm, J, Gonzalez-Pacanowska, D, Wilson, K.S. | | Deposit date: | 2013-10-01 | | Release date: | 2014-01-15 | | Last modified: | 2014-02-12 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of adenosine kinase from Trypanosoma brucei brucei.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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8IXH
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8IXM
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7TQ4
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c | | Descriptor: | 3C-like proteinase, N~2~-({[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7TQ2
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c | | Descriptor: | 3C-like proteinase, N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[(1R,2R)-2-phenylcyclopropyl]methoxy}carbonyl)-L-leucinamide | | Authors: | Lovell, S, Kashipathy, M.M, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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7TQ3
 | | Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 5c | | Descriptor: | 3C-like proteinase, N~2~-({[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | | Deposit date: | 2022-01-26 | | Release date: | 2022-06-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
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3ISJ
 | | Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide | | Descriptor: | 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-26 | | Release date: | 2009-10-27 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IMG
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid | | Descriptor: | 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ... | | Authors: | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-10 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IUE
 | | Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid | | Descriptor: | (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | Authors: | Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-31 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVC
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-31 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IMC
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol | | Descriptor: | 5-methoxy-1H-indole, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-10 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVX
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-09-02 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IME
 | | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.40 Ang resolution in complex with fragment compound 1-Benzofuran-2-carboxylic acid | | Descriptor: | 1-benzofuran-2-carboxylic acid, ETHANOL, GLYCEROL, ... | | Authors: | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | | Deposit date: | 2009-08-10 | | Release date: | 2009-10-13 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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3IVG
 | | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-sulfonamido)methyl)-5-methoxy-1H-indol-1-yl)acetic acid | | Descriptor: | (2-{[(1-benzofuran-2-ylsulfonyl)amino]methyl}-5-methoxy-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | | Deposit date: | 2009-09-01 | | Release date: | 2009-10-13 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase.
Angew.Chem.Int.Ed.Engl., 48, 2009
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2CIO
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5MMC
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