2V8B
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3M4H
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![BU of 3m4h by Molmil](/molmil-images/mine/3m4h) | Human Aldose Reductase mutant T113V complexed with IDD388 | Descriptor: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | Authors: | Koch, C, Heine, A, Klebe, G. | Deposit date: | 2010-03-11 | Release date: | 2010-12-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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6Q6T
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1NLS
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![BU of 1nls by Molmil](/molmil-images/mine/1nls) | CONCANAVALIN A AND ITS BOUND SOLVENT AT 0.94A RESOLUTION | Descriptor: | CALCIUM ION, CONCANAVALIN A, MANGANESE (II) ION | Authors: | Deacon, A.M, Gleichmann, T, Helliwell, J.R, Kalb(Gilboa), A.J. | Deposit date: | 1997-01-28 | Release date: | 1997-11-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | The Structure of Concanavalin a and its Bound Solvent Determined with Small-Molecule Accuracy at 0.94 A Resolution J.Chem.Soc.,Faraday Trans., 93, 1997
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3QMA
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![BU of 3qma by Molmil](/molmil-images/mine/3qma) | Blackfin tuna myoglobin imidazole complex, atomic resolution | Descriptor: | 1,2-ETHANEDIOL, IMIDAZOLE, Myoglobin, ... | Authors: | de Serrano, V.S, Rodriguez, M.M, Schreiter, E.R. | Deposit date: | 2011-02-03 | Release date: | 2012-02-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | High Resolution Structures of Blackfin Tuna Myoglobin To be Published
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5SAN
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![BU of 5san by Molmil](/molmil-images/mine/5san) | Endothiapepsin in complex with compound FU5-4 | Descriptor: | (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL | Authors: | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | Deposit date: | 2021-05-28 | Release date: | 2021-09-01 | Last modified: | 2021-09-29 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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2ZQ7
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![BU of 2zq7 by Molmil](/molmil-images/mine/2zq7) | Apo structure of Class A beta-lactamase Toho-1 E166A/R274N/R276N triple mutant | Descriptor: | Beta-lactamase Toho-1, SULFATE ION | Authors: | Shimamura, T, Nitanai, Y, Uchiyama, T, Ago, H, Matsuzawa, H, Miyano, M. | Deposit date: | 2008-08-07 | Release date: | 2009-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Improvement of the Crystal Quality by the Surface Mutations on a Beta-Lactamase Toho-1 To be Published
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5R3L
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![BU of 5r3l by Molmil](/molmil-images/mine/5r3l) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 45, DMSO-Free | Descriptor: | Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-13 | Release date: | 2020-06-03 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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4QB3
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![BU of 4qb3 by Molmil](/molmil-images/mine/4qb3) | Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide | Authors: | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | Deposit date: | 2014-05-06 | Release date: | 2015-04-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression. Chem.Biol., 21, 2014
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5RVI
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![BU of 5rvi by Molmil](/molmil-images/mine/5rvi) | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000084843283 | Descriptor: | CHLORZOXAZONE, Non-structural protein 3 | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | Deposit date: | 2020-09-28 | Release date: | 2020-12-16 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (0.94 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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7FYG
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![BU of 7fyg by Molmil](/molmil-images/mine/7fyg) | Crystal Structure of human FABP4 in complex with 6-benzyl-2H-1,2,4-triazine-3,5-dithione | Descriptor: | 1,2-ETHANEDIOL, 6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst, U, Koch, W, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Crystal Structure of a human FABP4 complex To be published
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5OU0
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![BU of 5ou0 by Molmil](/molmil-images/mine/5ou0) | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | Descriptor: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | Deposit date: | 2017-08-23 | Release date: | 2018-05-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem, 152, 2018
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2GLK
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![BU of 2glk by Molmil](/molmil-images/mine/2glk) | High-resolution study of D-Xylose isomerase, 0.94A resolution. | Descriptor: | GLYCEROL, MANGANESE (II) ION, Xylose isomerase | Authors: | Katz, A.K, Carrell, H.L, Hanson, B.L, Harp, J.M, Glusker, J.P, Bunick, G.J. | Deposit date: | 2006-04-05 | Release date: | 2006-05-16 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Locating active-site hydrogen atoms in D-xylose isomerase: Time-of-flight neutron diffraction. Proc.Natl.Acad.Sci.Usa, 103, 2006
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1KWF
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![BU of 1kwf by Molmil](/molmil-images/mine/1kwf) | Atomic Resolution Structure of an Inverting Glycosidase in Complex with Substrate | Descriptor: | Endoglucanase A, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Guerin, D.M.A, Lascombe, M.-B, Costabel, M, Souchon, H, Lamzin, V, Beguin, P, Alzari, P.M. | Deposit date: | 2002-01-29 | Release date: | 2002-03-13 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | Atomic (0.94 A) resolution structure of an inverting glycosidase in complex with substrate. J.Mol.Biol., 316, 2002
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5R1V
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![BU of 5r1v by Molmil](/molmil-images/mine/5r1v) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free | Descriptor: | 2-hydrazinyl-4-methoxypyrimidine, Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-13 | Release date: | 2020-06-03 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (0.94 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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6RZH
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![BU of 6rzh by Molmil](/molmil-images/mine/6rzh) | Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | Descriptor: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | Deposit date: | 2019-06-13 | Release date: | 2020-07-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.947 Å) | Cite: | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C. Jacs Au, 1, 2021
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6RH4
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![BU of 6rh4 by Molmil](/molmil-images/mine/6rh4) | Human Carbonic Anhydrase II in complex with 4-Nitrobenzenesulfonamide. | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-nitrobenzenesulfonamide, Carbonic anhydrase 2, ... | Authors: | Gloeckner, S, Heine, A, Klebe, G. | Deposit date: | 2019-04-18 | Release date: | 2020-04-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.948 Å) | Cite: | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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5R3C
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![BU of 5r3c by Molmil](/molmil-images/mine/5r3c) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 36, DMSO-Free | Descriptor: | Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-13 | Release date: | 2020-06-03 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (0.949 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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4MZC
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![BU of 4mzc by Molmil](/molmil-images/mine/4mzc) | Atomic Resolution Structure of PfGrx1 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin | Authors: | Yogavel, M, Sharma, A. | Deposit date: | 2013-09-30 | Release date: | 2013-10-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (0.949 Å) | Cite: | Atomic resolution crystal structure of glutaredoxin 1 from Plasmodium falciparum and comparison with other glutaredoxins. Acta Crystallogr.,Sect.D, 70, 2014
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8AE9
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![BU of 8ae9 by Molmil](/molmil-images/mine/8ae9) | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) | Descriptor: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid, Aldose reductase, DIMETHYL SULFOXIDE, ... | Authors: | Hubert, L.-S, Heine, A, Klebe, G, Reul, S. | Deposit date: | 2022-07-12 | Release date: | 2023-08-16 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Human Aldose Reductase in Complex with a Hydroxyphenyl-Thiophen-Acid Inhibitor (Schl32357) To Be Published
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6TWT
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![BU of 6twt by Molmil](/molmil-images/mine/6twt) | Crystal structure of N-terminally truncated NDM-1 metallo-beta-lactamase | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Imiolczyk, B, Czyrko-Horczak, J, Brzezinski, K, Jaskolski, M. | Deposit date: | 2020-01-13 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates. Int.J.Biol.Macromol., 158, 2020
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4E3Y
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![BU of 4e3y by Molmil](/molmil-images/mine/4e3y) | X-ray structure of the Serratia marcescens endonuclease at 0.95 A resolution | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Lashkov, A.A, Balaev, V.V, Gabdoulkhakov, A.G, Betzel, C, Mikhailov, A.M. | Deposit date: | 2012-03-11 | Release date: | 2013-05-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | X-ray structure of the Serratia marcescens endonuclease at 0.95 A resolution To be Published
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6YTU
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![BU of 6ytu by Molmil](/molmil-images/mine/6ytu) | Atomic-resolution structure of the coiled-coil dimerisation domain of human Arc | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Activity-regulated cytoskeleton-associated protein, CHLORIDE ION | Authors: | Hallin, E.I, Touma, C, Bramham, C.R, Kursula, P. | Deposit date: | 2020-04-24 | Release date: | 2021-03-03 | Last modified: | 2021-05-12 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Arc self-association and formation of virus-like capsids are mediated by an N-terminal helical coil motif. Febs J., 288, 2021
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7LTV
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![BU of 7ltv by Molmil](/molmil-images/mine/7ltv) | X-ray radiation damage series on Proteinase K at 100K, crystal structure, dataset 3 | Descriptor: | CALCIUM ION, NITRATE ION, Proteinase K | Authors: | Yabukarski, F, Doukov, T, Herschlag, D. | Deposit date: | 2021-02-20 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Evaluating the impact of X-ray damage on conformational heterogeneity in room-temperature (277 K) and cryo-cooled protein crystals. Acta Crystallogr D Struct Biol, 78, 2022
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7LTB
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![BU of 7ltb by Molmil](/molmil-images/mine/7ltb) | Crystal Structure of Keratinicyclin B | Descriptor: | (2~{S},4~{S},5~{R},6~{S})-4-azanyl-5-methoxy-6-methyl-oxan-2-ol, 3-ammonio-2,3,6-trideoxy-alpha-L-arabino-hexopyranose-(1-2)-beta-D-glucopyranose, FORMIC ACID, ... | Authors: | Davis, K.M, Jeffrey, P.D, Seyedsayamdost, M.R. | Deposit date: | 2021-02-19 | Release date: | 2022-12-07 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Potent and specific antibiotic combination therapy against Clostridioides difficile. Nat.Chem.Biol., 20, 2024
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