7RB6
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![BU of 7rb6 by Molmil](/molmil-images/mine/7rb6) | Low temperature structure of hAChE in complex with substrate analog 4K-TMA | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase, GLYCEROL, ... | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | Deposit date: | 2021-07-05 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure Curr Res Struct Biol, 3, 2021
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7RB7
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![BU of 7rb7 by Molmil](/molmil-images/mine/7rb7) | Room temperature structure of hAChE in complex with substrate analog 4K-TMA and MMB4 oxime | Descriptor: | 1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}, 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | Deposit date: | 2021-07-05 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure Curr Res Struct Biol, 3, 2021
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6Q6F
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![BU of 6q6f by Molmil](/molmil-images/mine/6q6f) | Crystal structure of IDH1 R132H in complex with HMS101 | Descriptor: | (2~{R})-2-[2-[(3~{R})-3-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]-1,4-dimethyl-piperazine, Isocitrate dehydrogenase [NADP] cytoplasmic | Authors: | Chaturvedi, A, Goparaju, R, Gupta, C, Kluenemann, T, Araujo Cruz, M.M, Kloos, A, Goerlich, K, Schottmann, R, Struys, E.A, Ganser, A, Preller, M, Heuser, M. | Deposit date: | 2018-12-10 | Release date: | 2019-10-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | In vivo efficacy of mutant IDH1 inhibitor HMS-101 and structural resolution of distinct binding site. Leukemia, 34, 2020
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5LE6
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![BU of 5le6 by Molmil](/molmil-images/mine/5le6) | Crystal structure of DARPin-DARPin rigid fusion, variant DD_D12_09_D12 | Descriptor: | DD_D12_09_D12, GLYCEROL, SULFATE ION | Authors: | Batyuk, A, Wu, Y, Mittl, P.R, Plueckthun, A. | Deposit date: | 2016-06-29 | Release date: | 2017-08-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Rigidly connected multispecific artificial binders with adjustable geometries. Sci Rep, 7, 2017
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7SSD
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![BU of 7ssd by Molmil](/molmil-images/mine/7ssd) | |
7RB5
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![BU of 7rb5 by Molmil](/molmil-images/mine/7rb5) | Room temperature structure of hAChE in complex with substrate analog 4K-TMA | Descriptor: | 4,4-DIHYDROXY-N,N,N-TRIMETHYLPENTAN-1-AMINIUM, Acetylcholinesterase | Authors: | Kovalevsky, A, Gerlits, O, Radic, Z. | Deposit date: | 2021-07-05 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Room temperature crystallography of human acetylcholinesterase bound to a substrate analogue 4K-TMA: Towards a neutron structure Curr Res Struct Biol, 3, 2021
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6Q70
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![BU of 6q70 by Molmil](/molmil-images/mine/6q70) | Crystal structure of the alanine racemase Bsu17640 from Bacillus subtilis in the presence of HEPES | Descriptor: | Alanine racemase 2, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Bernardo-Garcia, N, Gago, F, Hermoso, J.A. | Deposit date: | 2018-12-12 | Release date: | 2019-04-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase. Org.Biomol.Chem., 17, 2019
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8V3B
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5LIG
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![BU of 5lig by Molmil](/molmil-images/mine/5lig) | G-Quadruplex formed at the 5'-end of NHEIII_1 Element in human c-MYC promoter bound to triangulenium based fluorescence probe DAOTA-M2 | Descriptor: | 8,12-bis(2-morpholinoethyl)-8H-benzo[ij]xantheno[1,9,8-cdef][2,7]naphthyridin-12-iumhexafluorophosphate, DNA (5'-D(*TP*AP*GP*GP*GP*AP*GP*GP*GP*TP*AP*GP*GP*GP*AP*GP*GP*GP*T)-3') | Authors: | Kotar, A, Wang, B, Shivalingam, A, Gonzalez-Garcia, J, Vilar, R, Plavec, J. | Deposit date: | 2016-07-14 | Release date: | 2016-09-14 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | NMR Structure of a Triangulenium-Based Long-Lived Fluorescence Probe Bound to a G-Quadruplex. Angew.Chem.Int.Ed.Engl., 55, 2016
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4WT8
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![BU of 4wt8 by Molmil](/molmil-images/mine/4wt8) | Crystal Structure of bactobolin A bound to 70S ribosome-tRNA complex | Descriptor: | 23S rRNA (2899-MER), 30S ribosomal protein S10, 30S ribosomal protein S11, ... | Authors: | Amunts, A, Fiedorczuk, K, Ramakrishnan, V. | Deposit date: | 2014-10-29 | Release date: | 2015-01-21 | Last modified: | 2018-07-18 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Bactobolin A Binds to a Site on the 70S Ribosome Distinct from Previously Seen Antibiotics. J.Mol.Biol., 427, 2015
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5LIO
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7RC0
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![BU of 7rc0 by Molmil](/molmil-images/mine/7rc0) | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-091-20 | Descriptor: | 3C-like proteinase, 5-chloro-4-methylpyridin-3-yl 1H-indole-4-carboxylate, SODIUM ION | Authors: | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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5LJL
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![BU of 5ljl by Molmil](/molmil-images/mine/5ljl) | Streptococcus pneumonia TIGR4 flavodoxin: structural and biophysical characterization of a novel drug target | Descriptor: | Flavodoxin, PHOSPHATE ION | Authors: | Rodriguez-Cardenas, A, Rojas, A.L, Velazquez-Campoy, A, Hurtado-Guerrero, R, Sancho, J. | Deposit date: | 2016-07-18 | Release date: | 2016-08-31 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target. Plos One, 11, 2016
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6XJ3
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![BU of 6xj3 by Molmil](/molmil-images/mine/6xj3) | Crystal structure of Class D beta-lactamase from Klebsiella quasipneumoniae in complex with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Chang, C, Maltseva, N, Endres, M, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-06-22 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Class D beta-lactamase from Klebsiella quasipneumoniae To Be Published
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5LKT
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![BU of 5lkt by Molmil](/molmil-images/mine/5lkt) | Crystal structure of the p300 acetyltransferase catalytic core with butyryl-coenzyme A. | Descriptor: | Butyryl Coenzyme A, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Kaczmarska, Z, Ortega, E, Marquez, J.A, Panne, D. | Deposit date: | 2016-07-24 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Structure of p300 in complex with acyl-CoA variants. Nat. Chem. Biol., 13, 2017
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5LKZ
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![BU of 5lkz by Molmil](/molmil-images/mine/5lkz) | Crystal structure of the p300 acetyltransferase catalytic core with crotonyl-coenzyme A. | Descriptor: | CROTONYL COENZYME A, GLYCEROL, Histone acetyltransferase p300,Histone acetyltransferase p300, ... | Authors: | Kaczmarska, Z, Ortega, E, Marquez, J.A, Panne, D. | Deposit date: | 2016-07-25 | Release date: | 2016-11-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of p300 in complex with acyl-CoA variants. Nat. Chem. Biol., 13, 2017
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8OO7
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![BU of 8oo7 by Molmil](/molmil-images/mine/8oo7) | CryoEM Structure INO80core Hexasome complex composite model state1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin-related protein 5, ... | Authors: | Zhang, M, Jungblut, A, Hoffmann, T, Eustermann, S. | Deposit date: | 2023-04-04 | Release date: | 2023-07-26 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Hexasome-INO80 complex reveals structural basis of noncanonical nucleosome remodeling. Science, 381, 2023
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5LLX
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![BU of 5llx by Molmil](/molmil-images/mine/5llx) | Bacteriophytochrome activated diguanylyl cyclase from Idiomarina species A28L with GTP bound | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, CHLORIDE ION, Diguanylate cyclase (GGDEF) domain-containing protein, ... | Authors: | Gourinchas, G, Winkler, A. | Deposit date: | 2016-07-28 | Release date: | 2017-03-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Long-range allosteric signaling in red light-regulated diguanylyl cyclases. Sci Adv, 3, 2017
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6YGR
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![BU of 6ygr by Molmil](/molmil-images/mine/6ygr) | tRNA-guanine Transglycosylase (TGT) in co-crystallized complex with 6-Amino-4-(2-phenylethyl)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | Descriptor: | 6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Nguyen, A, Heine, A, Klebe, G. | Deposit date: | 2020-03-27 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Co-crystallization and nanoESI-MS reveal dimer disturbing inhibitors and conformational changes at dimer contacts To Be Published
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7RBZ
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![BU of 7rbz by Molmil](/molmil-images/mine/7rbz) | X-ray Structure of SARS-CoV-2 main protease covalently modified by compound GRL-017-20 | Descriptor: | 3C-like proteinase, 5-chloropyridin-3-yl 2,3-dihydro-1H-indole-4-carboxylate | Authors: | Mesecar, A.D, Anson, B.A, Ghosh, A.K, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2021-07-06 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Indole Chloropyridinyl Ester-Derived SARS-CoV-2 3CLpro Inhibitors: Enzyme Inhibition, Antiviral Efficacy, Structure-Activity Relationship, and X-ray Structural Studies. J.Med.Chem., 64, 2021
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6TQL
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![BU of 6tql by Molmil](/molmil-images/mine/6tql) | Cryo-EM of elastase-treated human uromodulin (UMOD)/Tamm-Horsfall protein (THP) filament | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)]alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Stsiapanava, A, Xu, C, Carroni, M, Wu, B, Jovine, L. | Deposit date: | 2019-12-16 | Release date: | 2020-11-04 | Last modified: | 2021-03-03 | Method: | ELECTRON MICROSCOPY (3.96 Å) | Cite: | Cryo-EM structure of native human uromodulin, a zona pellucida module polymer. Embo J., 39, 2020
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6PTQ
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![BU of 6ptq by Molmil](/molmil-images/mine/6ptq) | Dark, Room Temperature, PCM Myxobacterial Phytochrome, P2, Wild Type | Descriptor: | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, BENZAMIDINE, Photoreceptor-histidine kinase BphP | Authors: | Pandey, S, Schmidt, M, Stojkovic, E.A. | Deposit date: | 2019-07-16 | Release date: | 2019-10-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-resolution crystal structures of a myxobacterial phytochrome at cryo and room temperatures. Struct Dyn., 6, 2019
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8OOP
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![BU of 8oop by Molmil](/molmil-images/mine/8oop) | CryoEM Structure INO80core Hexasome complex composite model state2 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Actin-related protein 5, ... | Authors: | Zhang, M, Jungblut, A, Hoffmann, T, Eustermann, S. | Deposit date: | 2023-04-05 | Release date: | 2023-07-26 | Last modified: | 2024-07-24 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Hexasome-INO80 complex reveals structural basis of noncanonical nucleosome remodeling. Science, 381, 2023
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5LPP
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![BU of 5lpp by Molmil](/molmil-images/mine/5lpp) | tRNA guanine Transglycosylase (TGT) in co-crystallized complex (space group C2) with 6-amino-4-(2-((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)ethyl)-2-(methylamino)-1H-imidazo[4,5-g]quinazolin-8(7H)-one | Descriptor: | 4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one, Queuine tRNA-ribosyltransferase, ZINC ION | Authors: | Ehrmann, F.R, Heine, A, Klebe, G. | Deposit date: | 2016-08-14 | Release date: | 2017-08-30 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Carbohydrate-based Inhibitors targeting the Ribose-34 pocket of Z.mobilis TGT and changing the oligomeric state of the homodimer To be published
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8GFA
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![BU of 8gfa by Molmil](/molmil-images/mine/8gfa) | Cryo-EM structure of human TRPV1 in complex with the analgesic drug SB-366791 | Descriptor: | (2E)-3-(4-chlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol, ... | Authors: | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | Deposit date: | 2023-03-07 | Release date: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.29 Å) | Cite: | Human TRPV1 structure and inhibition by the analgesic SB-366791. Nat Commun, 14, 2023
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