7B4I
| Thermostable omega transaminase PjTA-R6 variant W58G engineered for asymmetric synthesis of enantiopure bulky amines | Descriptor: | Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE, SUCCINIC ACID | Authors: | Capra, N, Rozeboom, H.J, Thunnissen, A.M.W.H, Janssen, D.B. | Deposit date: | 2020-12-02 | Release date: | 2021-09-01 | Last modified: | 2021-09-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Computational Redesign of an omega-Transaminase from Pseudomonas jessenii for Asymmetric Synthesis of Enantiopure Bulky Amines. Acs Catalysis, 11, 2021
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2C0C
| Structure of the MGC45594 gene product | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ZINC BINDING ALCOHOL DEHYDROGENASE, DOMAIN CONTAINING 2 | Authors: | Bunkoczi, G, Shafqat, N, Guo, K, Smee, C, Arrowsmith, C, Edwards, A, Weigelt, J, Sundstrom, M, Gileadi, O, von Delft, F, Oppermann, U. | Deposit date: | 2005-08-30 | Release date: | 2005-09-12 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The Structure of Mgc45594 Gene Product To be Published
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7AIW
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIV
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide | Descriptor: | 4-{[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]methyl}-N-(4-hydroxy-3-methoxybenzyl)benzamide, Acetylcholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIT
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide | Descriptor: | 7-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)heptanamide, Acetylcholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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2BQ3
| DNA Adduct Bypass Polymerization by Sulfolobus solfataricus Dpo4. Analysis and Crystal Structures of Multiple Base-Pair Substitution and Frameshift Products with the Adduct 1,N2-Ethenoguanine | Descriptor: | 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP *TP*TP*CP*A)-3', 5'-D(*TP*CP*AP*TP*GNEP*GP*AP*AP*TP*CP*CP *TP*TP*CP*CP*CP*CP*C)-3', CALCIUM ION, ... | Authors: | Irimia, A, Loukachevitch, L.V, Egli, M. | Deposit date: | 2005-04-27 | Release date: | 2005-06-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | DNA Adduct Bypass Polymerization by Sulfolobus Solfataricus DNA Polymerase Dpo4: Analysis and Crystal Structures of Multiple Base Pair Substitution and Frameshift Products with the Adduct 1,N2-Ethenoguanine. J.Biol.Chem., 280, 2005
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7AIS
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)hexanamide, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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4UJ3
| Crystal structure of human Rab11-Rabin8-FIP3 | Descriptor: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, RAB-3A-INTERACTING PROTEIN, ... | Authors: | Vetter, M, Lorentzen, E. | Deposit date: | 2015-04-08 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure of Rab11-Fip3-Rabin8 Reveals Simultaneous Binding of Fip3 and Rabin8 Effectors to Rab11. Nat.Struct.Mol.Biol., 22, 2015
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7AIY
| Crystal structure of human butyrylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Cholinesterase | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.937 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIU
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 8-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)octanamide, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.996 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7AIX
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide | Descriptor: | 2-{1-[4-(12-Amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinolin-9-yl)butyl]-1H-1,2,3-triazol-4-yl}-N-[4-hydroxy-3-methoxybenzyl]acetamide, Acetylcholinesterase, CHLORIDE ION, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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7B0Z
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7B0V
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3MS3
| Crystal structure of Thermolysin in complex with Aniline | Descriptor: | ANILINE, CALCIUM ION, DIMETHYL SULFOXIDE, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3MSA
| Crystal structure of Thermolysin in complex with 3-Bromophenol | Descriptor: | 3-bromophenol, CALCIUM ION, GLYCEROL, ... | Authors: | Behnen, J, Heine, A, Klebe, G. | Deposit date: | 2010-04-29 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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7B0B
| Fab HbnC3t1p1_C6 bound to SARS-CoV-2 RBD | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Fab heavy chain, IGK@ protein, ... | Authors: | Borenstein-Katz, A, Diskin, R. | Deposit date: | 2020-11-19 | Release date: | 2021-12-01 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.98 Å) | Cite: | Somatic hypermutation introduces bystander mutations that prepare SARS-CoV-2 antibodies for emerging variants. Immunity, 56, 2023
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2VRX
| Structure of Aurora B kinase in complex with ZM447439 | Descriptor: | INNER CENTROMERE PROTEIN A, N-(4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino}phenyl)benzamide, SERINE/THREONINE-PROTEIN KINASE 12-A | Authors: | Girdler, F, Sessa, F, Patercoli, S, Villa, F, Ridgway, E, Musacchio, A, Taylor, S.S. | Deposit date: | 2008-04-16 | Release date: | 2008-07-01 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Molecular Basis of Drug Resistance in Aurora Kinases. Chem.Biol., 15, 2008
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8JB8
| Crystal structure of CMY-185 complex with ceftazidime | Descriptor: | ACYLATED CEFTAZIDIME, Beta-lactamase | Authors: | Kawai, A, Doi, Y. | Deposit date: | 2023-05-08 | Release date: | 2023-12-13 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural insights into the molecular mechanism of high-level ceftazidime-avibactam resistance conferred by CMY-185. Mbio, 15, 2024
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5S9S
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5S9Y
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5SA2
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5S9X
| PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1899842917 | Descriptor: | 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fiorillo, A, Ilari, A. | Deposit date: | 2021-05-18 | Release date: | 2022-06-15 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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5SA3
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5S9V
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5SA0
| PanDDA analysis group deposition -- Crystal Structure of Trypanosoma brucei Trypanothione reductase in complex with Z1506050651 | Descriptor: | (1S)-N,2,2-trimethyl-N-(pyridin-3-yl)cyclopropane-1-carboxamide, BROMIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fiorillo, A, Ilari, A. | Deposit date: | 2021-05-18 | Release date: | 2022-06-15 | Last modified: | 2023-03-01 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Innovative Approach for a Classic Target: Fragment Screening on Trypanothione Reductase Reveals New Opportunities for Drug Design. Front Mol Biosci, 9, 2022
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