3AS1
 
 | | Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - W275G mutant complex structure with chelerythrine | | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Chitinase A, GLYCEROL | | Authors: | Pantoom, S, Vetter, I.R, Prinz, H, Suginta, W. | | Deposit date: | 2010-12-09 | | Release date: | 2011-04-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
J.Biol.Chem., 286, 2011
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3ARW
 | | Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with chelerythrine | | Descriptor: | 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, Chitinase A, GLYCEROL | | Authors: | Pantoom, S, Vetter, I.R, Prinz, H, Suginta, W. | | Deposit date: | 2010-12-09 | | Release date: | 2011-04-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Potent family-18 chitinase inhibitors: x-ray structures, affinities, and binding mechanisms
J.Biol.Chem., 286, 2011
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4OJN
 | | Crystal structure of human muscle L-lactate dehydrogenase | | Descriptor: | GLYCEROL, L-lactate dehydrogenase A chain, PENTAETHYLENE GLYCOL | | Authors: | Kolappan, S, Craig, L. | | Deposit date: | 2014-01-21 | | Release date: | 2014-12-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structures of lactate dehydrogenase A (LDHA) in apo, ternary and inhibitor-bound forms.
Acta Crystallogr.,Sect.D, 71, 2015
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4P01
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5S2K
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z445856640 | | Descriptor: | N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N-methyl-N'-propan-2-ylurea, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.097 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S33
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z906021418 | | Descriptor: | 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S34
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941 | | Descriptor: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.057 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5S2S
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434894 | | Descriptor: | Non-structural protein 3, ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | | Deposit date: | 2020-11-02 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.104 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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7XC8
 | | Crystal structure of cotton alpha-like expansin GhEXLA1 | | Descriptor: | Beta-expansin, DI(HYDROXYETHYL)ETHER, GLYCEROL | | Authors: | Zhao, F, Men, S, Xue, Y, Tu, L.L, Yin, P, Zhang, X.L. | | Deposit date: | 2022-03-23 | | Release date: | 2023-05-17 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of cotton alpha-like expansin GhEXLA1
To Be Published
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2V0S
 | | crystal structure of a hairpin exchange variant (LR1) of the targeting LINE-1 retrotransposon endonuclease | | Descriptor: | GLYCEROL, LR1, MANGANESE (II) ION, ... | | Authors: | Repanas, K, Zingler, N, Layer, L.E, Schumann, G.G, Perrakis, A, Weichenrieder, O. | | Deposit date: | 2007-05-17 | | Release date: | 2007-07-17 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Determinants for DNA Target Structure Selectivity of the Human Line-1 Retrotransposon Endonuclease.
Nucleic Acids Res., 35, 2007
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3C8Y
 | | 1.39 Angstrom crystal structure of Fe-only hydrogenase | | Descriptor: | 2 IRON/2 SULFUR/3 CARBONYL/2 CYANIDE/WATER/METHYLETHER CLUSTER, FE2/S2 (INORGANIC) CLUSTER, GLYCEROL, ... | | Authors: | Pandey, A.S, Lemon, B.J, Peters, J.W. | | Deposit date: | 2008-02-14 | | Release date: | 2008-04-22 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Dithiomethylether as a ligand in the hydrogenase h-cluster.
J.Am.Chem.Soc., 130, 2008
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4O5J
 | | Crystal structure of SabA from Helicobacter pylori | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Uncharacterized protein | | Authors: | Pang, S.S, Nguyen, S.T.S, Whisstock, J.C. | | Deposit date: | 2013-12-19 | | Release date: | 2014-01-01 | | Last modified: | 2014-03-26 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The three-dimensional structure of the extracellular adhesion domain of the sialic acid-binding adhesin SabA from Helicobacter pylori
J.Biol.Chem., 289, 2013
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4P0H
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3W1R
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-045a | | Descriptor: | 2,6-dioxo-5-(2-phenylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2012-11-20 | | Release date: | 2013-11-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with MII-3-045a
To be Published
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2VUP
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2X0S
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1HPT
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5AB4
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3W1Q
 | | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with NL-2 | | Descriptor: | 5-(3,3-dimethylbutyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid, COBALT HEXAMMINE(III), Dihydroorotate dehydrogenase (fumarate), ... | | Authors: | Inaoka, D.K, Iida, M, Tabuchi, T, Lee, N, Matsuoka, S, Shiba, T, Sakamoto, K, Suzuki, S, Balogun, E.O, Nara, T, Aoki, T, Inoue, M, Honma, T, Tanaka, A, Harada, S, Kita, K. | | Deposit date: | 2012-11-20 | | Release date: | 2013-11-20 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of Trypanosoma cruzi dihydroorotate dehydrogenase in complex with NL-2
To be Published
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5AB7
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6TIM
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7GTF
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with XST00000754b | | Descriptor: | 1,2-benzoxazol-3-ol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GSK
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7GTO
 | | PanDDA Analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000602a | | Descriptor: | (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Ginn, H.M, Keedy, D.A. | | Deposit date: | 2024-01-03 | | Release date: | 2024-01-24 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | An expanded view of ligandability in the allosteric enzyme PTP1B from computational reanalysis of large-scale crystallographic data.
Biorxiv, 2024
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7GTR
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