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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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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2GUD
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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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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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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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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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1A7Y
 | | CRYSTAL STRUCTURE OF ACTINOMYCIN D | | Descriptor: | ACTINOMYCIN D, ETHYL ACETATE, METHANOL | | Authors: | Schafer, M, Sheldrick, G.M, Bahner, I, Lackner, H. | | Deposit date: | 1998-03-19 | | Release date: | 1999-03-23 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (0.94 Å) | | Cite: | Crystal Structures of Actinomycin D and Actinomycin Z3.
Angew.Chem.Int.Ed.Engl., 37, 1998
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4BY8
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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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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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2VHK
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2V8B
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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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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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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
 | | 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
 | | 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
 | | 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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7AVJ
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8I50
 | | Crystal structure of DNA octamer containing GuNA[Me,Me] | | Descriptor: | DNA (5'-D(*GP*(OIQ)P*GP*(BRU)P*AP*CP*AP*C)-3') | | Authors: | Aoyama, H, Obika, S, Yamaguchi, T. | | Deposit date: | 2023-01-21 | | Release date: | 2023-08-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Mechanism of the extremely high duplex-forming ability of oligonucleotides modified with N-tert-butylguanidine- or N-tert-butyl-N'- methylguanidine-bridged nucleic acids.
Nucleic Acids Res., 51, 2023
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3F1L
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3X35
 | | Crystal structure of the reduced form of the solubilized domain of porcine cytochrome b5 in form 2 crystal | | Descriptor: | ACETATE ION, Cytochrome b5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hirano, Y, Kimura, S, Tamada, T. | | Deposit date: | 2015-01-14 | | Release date: | 2015-07-15 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | High-resolution crystal structures of the solubilized domain of porcine cytochrome b5.
Acta Crystallogr.,Sect.D, 71, 2015
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8CNF
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6SRY
 | | Kemp Eliminase HG3.17 mutant Q50S, E47N, N300D Complexed with Transition State Analog 6-Nitrobenzotriazole | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.17 Q50S, E47N,N300D, ... | | Authors: | Bloch, J.S, Pinkas, D.M, Hilvert, D. | | Deposit date: | 2019-09-06 | | Release date: | 2020-04-01 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Contribution of Oxyanion Stabilization to Kemp Eliminase Efficiencyproficiency
Acs Catalysis, 2020
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