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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7ATH
| Crystal structure of UipA | Descriptor: | UipA, ZINC ION | Authors: | Bremond, N, Gallois, N, Legrand, P, Chapon, V, Arnoux, P. | Deposit date: | 2020-10-30 | Release date: | 2021-10-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.343 Å) | Cite: | Discovery and characterization of UipA, a uranium- and iron-binding PepSY protein involved in uranium tolerance by soil bacteria. Isme J, 16, 2022
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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: | 2024-01-31 | 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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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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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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7ATK
| Crystal structure of UipA in complex with Uranium | Descriptor: | URANIUM ATOM, UipA, ZINC ION | Authors: | Bremond, N, Gallois, N, Legrand, P, Chapon, V, Arnoux, P. | Deposit date: | 2020-10-30 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.855 Å) | Cite: | Discovery and characterization of UipA, a uranium- and iron-binding PepSY protein involved in uranium tolerance by soil bacteria. Isme J, 16, 2022
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6REQ
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5Y6Z
| Crystal structure of the coxsackievirus A16 polymerase elongation complex | Descriptor: | GLYCEROL, Genome polyprotein, MAGNESIUM ION, ... | Authors: | Bi, P, Shu, B, Gong, P. | Deposit date: | 2017-08-15 | Release date: | 2017-12-27 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of the coxsackievirus A16 RNA-dependent RNA polymerase elongation complex reveals novel features in motif A dynamics Virol Sin, 32, 2017
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8JTJ
| Cryo-EM structure of GeoCas9-sgRNA-dsDNA ternary complex | Descriptor: | CRISPR-associated endonuclease Cas9, DNA (29-MER), DNA (5'-D(P*GP*GP*GP*CP*GP*CP*GP*AP*A)-3'), ... | Authors: | Shen, P.P, Liu, B.B, Li, X, Zhang, L.L, Chen, C.-C, Guo, R.-T. | Deposit date: | 2023-06-21 | Release date: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Cryo-EM structure of GeoCas9-sgRNA-DNA ternary complex To Be Published
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8QUB
| Hexameric HIV-1 CA in complex with DDD00074110 | Descriptor: | (1~{S})-1-phenyl-2,4-dihydro-1~{H}-isoquinolin-3-one, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-16 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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4TNK
| RT XFEL structure of Photosystem II 250 microsec after the third illumination at 5.2 A resolution | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Kern, J, Tran, R, Alonso-Mori, R, Koroidov, S, Echols, N, Hattne, J, Ibrahim, M, Gul, S, Laksmono, H, Sierra, R.G, Gildea, R.J, Han, G, Hellmich, J, Lassalle-Kaiser, B, Chatterjee, R, Brewster, A, Stan, C.A, Gloeckner, C, Lampe, A, DiFiore, D, Milathianaki, D, Fry, A.R, Seibert, M.M, Koglin, J.E, Gallo, E, Uhlig, J, Sokaras, D, Weng, T.-C, Zwart, P.H, Skinner, D.E, Bogan, M.J, Messerschmidt, M, Glatzel, P, Williams, G.J, Boutet, S, Adams, P.D, Zouni, A, Messinger, J, Sauter, N.K, Bergmann, U, Yano, J, Yachandra, V.K. | Deposit date: | 2014-06-04 | Release date: | 2014-07-09 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (5.2 Å) | Cite: | Taking snapshots of photosynthetic water oxidation using femtosecond X-ray diffraction and spectroscopy. Nat Commun, 5, 2014
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8QV4
| Hexameric HIV-1 CA in complex with DDD01728503 | Descriptor: | 1,2-ETHANEDIOL, Spacer peptide 1, ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-17 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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6WRT
| Crystal structure of Mj 3-nitro-tyrosine tRNA synthetase (5B) C70A/S158C variant bound to 3-nitro-tyrosine | Descriptor: | META-NITRO-TYROSINE, SODIUM ION, Tyrosine--tRNA ligase | Authors: | Beyer, J.N, Hosseinzadeh, P, Karplus, P.A, Mehl, R.A, Cooley, R.B. | Deposit date: | 2020-04-30 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Overcoming Near-Cognate Suppression in a Release Factor 1-Deficient Host with an Improved Nitro-Tyrosine tRNA Synthetase. J.Mol.Biol., 432, 2020
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7APS
| The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid | Descriptor: | (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | Authors: | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | Deposit date: | 2020-10-19 | Release date: | 2021-11-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
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8QUJ
| Hexameric HIV-1 CA in complex with DDD00100452 | Descriptor: | 1,2-ETHANEDIOL, 3-(phenylmethyl)-1~{H}-imidazol-2-one, Spacer peptide 1 | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-16 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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6P9Y
| PAC1 GPCR Receptor complex | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | Authors: | Belousoff, M.J, Liang, Y.L, Sexton, P, Danev, R. | Deposit date: | 2019-06-10 | Release date: | 2020-02-05 | Last modified: | 2020-02-19 | Method: | ELECTRON MICROSCOPY (3.01 Å) | Cite: | Toward a Structural Understanding of Class B GPCR Peptide Binding and Activation. Mol.Cell, 77, 2020
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8QKE
| PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKG
| PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.538 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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8QKJ
| PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ... | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | Deposit date: | 2023-09-15 | Release date: | 2024-03-20 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.767 Å) | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1. Eur.J.Med.Chem., 269, 2024
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6PHI
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6PHM
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6WH7
| Capsid structure of Penaeus monodon metallodensovirus following EDTA treatment | Descriptor: | Penaeus monodon metallodensovirus major capsid protein | Authors: | Penzes, J.J, Pham, H.T, Chipman, P, Bhattacharya, N, McKenna, R, Agbandje-McKenna, M, Tijssen, P. | Deposit date: | 2020-04-07 | Release date: | 2020-04-22 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.78 Å) | Cite: | Molecular biology and structure of a novel penaeid shrimp densovirus elucidate convergent parvoviral host capsid evolution. Proc.Natl.Acad.Sci.USA, 117, 2020
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8QUI
| Hexameric HIV-1 CA in complex with DDD00024969 | Descriptor: | Spacer peptide 1, ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate | Authors: | Petit, A.P, Fyfe, P.K. | Deposit date: | 2023-10-16 | Release date: | 2024-03-27 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments. Chemmedchem, 19, 2024
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6PHL
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6PHQ
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