5MON
 
 | | Joint X-ray/neutron structure of cationic trypsin in complex with 2-aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Schrader, T.E, Ostermann, A, Heine, A, Klebe, G. | | Deposit date: | 2016-12-14 | | Release date: | 2017-05-24 | | Last modified: | 2024-05-01 | | Method: | NEUTRON DIFFRACTION (0.939 Å), X-RAY DIFFRACTION | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5MNB
 | | Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 295 K) | | Descriptor: | 2-AMINOPYRIDINE, CALCIUM ION, Cationic trypsin, ... | | Authors: | Schiebel, J, Heine, A, Klebe, G. | | Deposit date: | 2016-12-13 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (0.939 Å) | | Cite: | Charges Shift Protonation: Neutron Diffraction Reveals that Aniline and 2-Aminopyridine Become Protonated Upon Binding to Trypsin.
Angew. Chem. Int. Ed. Engl., 56, 2017
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7OL5
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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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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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1IEE
 | | STRUCTURE OF TETRAGONAL HEN EGG WHITE LYSOZYME AT 0.94 A FROM CRYSTALS GROWN BY THE COUNTER-DIFFUSION METHOD | | Descriptor: | CHLORIDE ION, LYSOZYME C, SODIUM ION | | Authors: | Sauter, C, Otalora, F, Gavira, J.-A, Vidal, O, Giege, R, Garcia-Ruiz, J.-M. | | Deposit date: | 2001-04-09 | | Release date: | 2001-08-08 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Structure of tetragonal hen egg-white lysozyme at 0.94 A from crystals grown by the counter-diffusion method.
Acta Crystallogr.,Sect.D, 57, 2001
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5IBN
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7A31
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7A2O
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7A2Q
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2UU8
 | | X-ray structure of Ni, Ca concanavalin A at Ultra-high resolution (0. 94A) | | Descriptor: | CALCIUM ION, CONCANAVALIN, NICKEL (II) ION | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-03-01 | | Release date: | 2007-07-31 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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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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8CNP
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2BT9
 | | Lectin from Ralstonia solanacearum complexed with Me-fucoside | | Descriptor: | LECTIN, methyl alpha-L-fucopyranoside | | Authors: | Mitchell, E.P, Kostlanova, N, Wimmerova, M, Imberty, A. | | Deposit date: | 2005-05-27 | | Release date: | 2005-06-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | The fucose-binding lectin from Ralstonia solanacearum. A new type of beta-propeller architecture formed by oligomerization and interacting with fucoside, fucosyllactose, and plant xyloglucan.
J. Biol. Chem., 280, 2005
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6SBL
 | | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide | | Descriptor: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-hexylbenzenesulfonamide, CITRATE ANION, ... | | Authors: | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-07-21 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide
To Be Published
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6JGH
 | | Crystal structure of the F99S/M153T/V163A/T203I variant of GFP at 0.94 A | | Descriptor: | CHLORIDE ION, Green fluorescent protein | | Authors: | Eki, H, Tai, Y, Takaba, K, Hanazono, Y, Miki, K, Takeda, K. | | Deposit date: | 2019-02-14 | | Release date: | 2019-04-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Subatomic resolution X-ray structures of green fluorescent protein.
Iucrj, 6, 2019
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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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6Y1P
 | | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid) | | Descriptor: | 3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid, Aldo-keto reductase family 1 member B1, CITRIC ACID, ... | | Authors: | Hubert, L.-S, Ley, M, Heine, A, Klebe, G. | | Deposit date: | 2020-02-13 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Human Aldose Reductase Mutant L300/301A in Complex with a Ligand with an IDD Structure (3-({[2-(carboxymethoxy)-4-fluorobenzoyl]amino}methyl)benzoic acid)
To Be Published
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8QXQ
 | | PsiM in complex with SAH and psilocybin | | Descriptor: | CHLORIDE ION, Psilocybin synthase, S-ADENOSYL-L-HOMOCYSTEINE, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-10-24 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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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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2VHK
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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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2PPP
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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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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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