7L39
 
 | | T4 Lysozyme L99A - toluene - RT | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Fischer, M, Bradford, S.Y.C. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
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7L38
 | | T4 Lysozyme L99A - Apo - cryo | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Fischer, M, Bradford, S.Y.C. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
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1INF
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7L37
 | | T4 Lysozyme L99A - Apo - RT | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Fischer, M, Bradford, S.Y.C. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.439 Å) | | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
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1IW6
 | | Crystal Structure of the Ground State of Bacteriorhodopsin | | Descriptor: | 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, RETINAL, ... | | Authors: | Kouyama, T, Okumura, H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2002-04-22 | | Release date: | 2002-12-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Specific Damage Induced by X-ray Radiation and Structural Changes in the Primary
Photoreaction of Bacteriorhodopsin.
J.Mol.Biol., 324, 2002
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7L3K
 | | T4 Lysozyme L99A - benzylacetate - cryo | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Fischer, M, Bradford, S.Y.C. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
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7L3C
 | | T4 Lysozyme L99A - o-xylene - RT | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, CHLORIDE ION, ... | | Authors: | Fischer, M, Bradford, S.Y.C. | | Deposit date: | 2020-12-17 | | Release date: | 2021-10-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Temperature artifacts in protein structures bias ligand-binding predictions.
Chem Sci, 12, 2021
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1IXF
 | | Crystal Structure of the K intermediate of bacteriorhodopsin | | Descriptor: | 2,3-DI-O-PHYTANLY-3-SN-GLYCERO-1-PHOSPHORYL-3'-SN-GLYCEROL-1'-PHOSPHATE, 2,3-DI-PHYTANYL-GLYCEROL, RETINAL, ... | | Authors: | Matsui, Y, Sakai, K, Murakami, M, Shiro, Y, Adachi, S, Okumura, H, Kouyama, T, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2002-06-20 | | Release date: | 2002-12-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Specific Damage Induced by X-ray Radiation and Structural Changes in the Primary Photoreaction of Bacteriorhodopsin
J.MOL.BIOL., 324, 2002
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6YGH
 | | Duck hepatitis B virus capsid | | Descriptor: | Capsid protein | | Authors: | Makbul, C, Bottcher, B. | | Deposit date: | 2020-03-27 | | Release date: | 2020-09-02 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Slowly folding surface extension in the prototypic avian hepatitis B virus capsid governs stability.
Elife, 9, 2020
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4MRW
 | | Crystal structure of PDE10A2 with fragment ZT0120 (7-chloroquinolin-4-ol) | | Descriptor: | 7-chloroquinolin-4-ol, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, NIenaber, V. | | Deposit date: | 2013-09-17 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
J Biomol Screen, 19, 2014
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6YI1
 | | Crystal structure of human glutaminyl cyclase in complex with Glu(gamma-hydrazide)-Phe-Ala | | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Kupski, O, Sautner, V, Tittmann, K. | | Deposit date: | 2020-03-31 | | Release date: | 2020-07-01 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Hydrazides Are Potent Transition-State Analogues for Glutaminyl Cyclase Implicated in the Pathogenesis of Alzheimer's Disease.
Biochemistry, 59, 2020
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4MSH
 | | Crystal Structure of PDE10A2 with fragment ZT0143 ((2S)-4-chloro-2,3-dihydro-1,3-benzothiazol-2-amine) | | Descriptor: | 4-chloro-1,3-benzothiazol-2-amine, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-09-18 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
J Biomol Screen, 19, 2014
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7PP9
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6GBX
 | | Crystal structure of human glutaminyl cyclase variant Y115E-Y117E in complex with SEN177 | | Descriptor: | 1,2-ETHANEDIOL, 2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine, Glutaminyl-peptide cyclotransferase, ... | | Authors: | Pozzi, C, Di Pisa, F, Benvenuti, M, Mangani, S. | | Deposit date: | 2018-04-16 | | Release date: | 2018-09-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | The structure of the human glutaminyl cyclase-SEN177 complex indicates routes for developing new potent inhibitors as possible agents for the treatment of neurological disorders.
J. Biol. Inorg. Chem., 23, 2018
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4MSE
 | | Crystal structure of PDE10A2 with fragment ZT1597 (2-({[(2S)-2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl]oxy}methyl)quinoline) | | Descriptor: | 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}quinoline, NICKEL (II) ION, cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | | Authors: | Sridhar, V, Badger, J, Logan, C, Chie-Leon, B, Nienaber, V. | | Deposit date: | 2013-09-18 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Identification and optimization of PDE10A inhibitors using fragment-based screening by nanocalorimetry and X-ray crystallography.
J Biomol Screen, 19, 2014
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7L6V
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8H99
 | | Crystal structure of E. coli ThrS catalytic domain mutant | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, IMIDAZOLE, MAGNESIUM ION, ... | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H9C
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 4 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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6GBL
 | | Repertoires of functionally diverse enzymes through computational design at epistatic active-site positions | | Descriptor: | 1,2-ETHANEDIOL, CACODYLATE ION, FORMIC ACID, ... | | Authors: | Khersonsky, O, Lipsh, R, Avizemer, Z, Goldsmith, M, Ashani, Y, Leader, H, Dym, O, Rogotner, S, Trudeau, D, Tawfik, D.S, Fleishman, S.J. | | Deposit date: | 2018-04-15 | | Release date: | 2018-10-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Automated Design of Efficient and Functionally Diverse Enzyme Repertoires.
Mol. Cell, 72, 2018
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8H98
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 1 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8H9B
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 3 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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6T9D
 | | Crystal structure of a bispecific DutaFab in complex with human VEGF121 | | Descriptor: | VP mat DutaFab VH chain, VP mat DutaFab VL chain, Vascular endothelial growth factor A | | Authors: | Kimbung, R, Logan, D.T, Beckmann, R, Jensen, K, Speck, J, Fenn, S, Kettenberger, H. | | Deposit date: | 2019-10-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.905 Å) | | Cite: | DutaFabs are engineered therapeutic Fab fragments that can bind two targets simultaneously.
Nat Commun, 12, 2021
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8H9A
 | | Crystal structure of chemically modified E. coli ThrS catalytic domain 2 | | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | | Deposit date: | 2022-10-25 | | Release date: | 2023-02-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion.
Commun Biol, 6, 2023
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8OGD
 | | Structure of zinc(II) double mutant human carbonic anhydrase II bound to thiocyanate | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, Carbonic anhydrase 2, THIOCYANATE ION, ... | | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | | Deposit date: | 2023-03-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
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8OGE
 | | Structure of cobalt(II) substituted double mutant human carbonic anhydrase II bound to thiocyanate | | Descriptor: | 4-(HYDROXYMERCURY)BENZOIC ACID, COBALT (II) ION, Carbonic anhydrase 2, ... | | Authors: | Silva, J.M, Cerofolini, L, Carvalho, A.L, Ravera, E, Fragai, M, Parigi, G, Macedo, A.L, Geraldes, C.F.G.C, Luchinat, C. | | Deposit date: | 2023-03-20 | | Release date: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Elucidating the concentration-dependent effects of thiocyanate binding to carbonic anhydrase.
J.Inorg.Biochem., 244, 2023
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