7B1T
 
 | | Crystal structure of BRD4(1) in complex with the inhibitor MPM6 | | Descriptor: | 3-(5-azanyl-2-chloranyl-phenyl)-1-methyl-4,7-dihydro-2~{H}-cyclohepta[c]pyrrol-8-one, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE | | Authors: | Huegle, M. | | Deposit date: | 2020-11-25 | | Release date: | 2022-06-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | A novel pan-selective bromodomain inhibitor for epigenetic drug design.
Eur.J.Med.Chem., 249, 2023
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9EJH
 | | Peptide-independent T cell receptor recognition of HLA-DQ2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, G9 T cell receptor alpha chain, ... | | Authors: | Lim, J.J, Loh, T.J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2024-11-27 | | Release date: | 2025-03-26 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | A naturally selected alpha beta T cell receptor binds HLA-DQ2 molecules without co-contacting the presented peptide.
Nat Commun, 16, 2025
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3I9A
 | | Crystal structure of human transthyretin variant A25T - #1 | | Descriptor: | TRIETHYLENE GLYCOL, Transthyretin | | Authors: | Palmieri, L.C, Freire, J.B.B, Palhano, F.L, Azevedo, E.P.C, Foguel, D, Lima, L.M.T.R. | | Deposit date: | 2009-07-10 | | Release date: | 2010-08-25 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal structure of human transthyretin variant A25T - #1
To be Published
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1L57
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4TOH
 | | 1.80A resolution structure of Iron Bound BfrB (C89S, K96C) from Pseudomonas aeruginosa | | Descriptor: | Bacterioferritin, FE (II) ION, POTASSIUM ION, ... | | Authors: | Lovell, S, Battaile, K.P, Yao, H, Kumar, R, Eshelman, K, Rivera, M. | | Deposit date: | 2014-06-05 | | Release date: | 2015-02-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Concerted motions networking pores and distant ferroxidase centers enable bacterioferritin function and iron traffic.
Biochemistry, 54, 2015
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6LD2
 | | Zika NS5 polymerase domain | | Descriptor: | (1S,2S,4S,5R)-2,4-dimethoxy-5-thiophen-2-yl-cyclohexane-1-carboxylic acid, RNA-directed RNA polymerase NS5, ZINC ION | | Authors: | El Sahili, A, Lescar, J. | | Deposit date: | 2019-11-20 | | Release date: | 2020-08-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Non-nucleoside Inhibitors of Zika Virus RNA-Dependent RNA Polymerase.
J.Virol., 94, 2020
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7KM6
 | | APOBEC3B antibody 5G7 Fv-clasp | | Descriptor: | 1,2-ETHANEDIOL, 5G7 human monoclonal FAB heavy chain, 5G7 human monoclonal FAB light chain, ... | | Authors: | Tang, H, Shi, K, Aihara, H. | | Deposit date: | 2020-11-02 | | Release date: | 2021-05-12 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Structural Characterization of a Minimal Antibody against Human APOBEC3B.
Viruses, 13, 2021
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8A9K
 | | Cryo-EM structure of USP1-UAF1 bound to FANCI and mono-ubiquitinated FANCD2 with ML323 (consensus reconstruction) | | Descriptor: | 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine, DNA (61-MER), Fanconi anemia group D2 protein, ... | | Authors: | Rennie, M.L, Walden, H. | | Deposit date: | 2022-06-28 | | Release date: | 2022-10-12 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Cryo-EM reveals a mechanism of USP1 inhibition through a cryptic binding site.
Sci Adv, 8, 2022
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4RN0
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | Descriptor: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | | Authors: | Decroos, C, Christianson, D.W. | | Deposit date: | 2014-10-22 | | Release date: | 2015-04-08 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.761 Å) | | Cite: | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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5TYV
 | | DNA Polymerase Mu Reactant Complex, Mn2+ (7.5 min) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DNA (5'-D(*CP*GP*GP*CP*AP*TP*AP*CP*G)-3'), ... | | Authors: | Jamsen, J.A, Wilson, S.H. | | Deposit date: | 2016-11-21 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Time-lapse crystallography snapshots of a double-strand break repair polymerase in action.
Nat Commun, 8, 2017
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3UJQ
 | | Galactose-specific lectin from Dolichos lablab in complex with galactose | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Shetty, K.N, Latha, V.L, Rao, R.N, Nadimpalli, S.K, Suguna, K. | | Deposit date: | 2011-11-08 | | Release date: | 2012-11-14 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Affinity of a galactose-specific legume lectin from Dolichos lablab to adenine revealed by X-ray cystallography.
Iubmb Life, 65, 2013
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7KXL
 | | BTK1 SOAKED WITH COMPOUND 5, Y551 IS SEQUESTERED | | Descriptor: | 3-tert-butyl-N-({2-fluoro-4-[2-(1-methyl-1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl}methyl)-1,2,4-oxadiazole-5-carboxamide, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | Authors: | Gardberg, A. | | Deposit date: | 2020-12-04 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Discovery of potent and selective reversible Bruton's tyrosine kinase inhibitors.
Bioorg.Med.Chem., 40, 2021
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4YFD
 | | Crystal structure PTP delta Ig1-Fn2 in complex with IL-1RAcP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Interleukin-1 receptor accessory protein, Receptor-type tyrosine-protein phosphatase delta | | Authors: | Yamagata, A, Fukai, S. | | Deposit date: | 2015-02-25 | | Release date: | 2015-05-06 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (3.253 Å) | | Cite: | Mechanisms of splicing-dependent trans-synaptic adhesion by PTP delta-IL1RAPL1/IL-1RAcP for synaptic differentiation.
Nat Commun, 6, 2015
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6LG3
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7GUS
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 2 at 1.25 MGy X-ray dose. | | Descriptor: | 5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-04 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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9D9N
 | | Crystal structure of NDM-1 complexed with compound 5 | | Descriptor: | GLYCEROL, Metallo-beta-lactamase type 2, ZINC ION, ... | | Authors: | Jacobs, L.M.C, Chen, Y. | | Deposit date: | 2024-08-21 | | Release date: | 2025-09-03 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Hit to Lead Optimization of Heteroaryl Phosphonates Reversible, Broad-Spectrum Inhibitors of Serine and Metallo Carbapenemases.
To Be Published
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6HQV
 | | Pentafunctional AROM Complex from Chaetomium thermophilum | | Descriptor: | (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID, (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid, GLUTAMIC ACID, ... | | Authors: | Arora Verasto, H, Hartmann, M.D. | | Deposit date: | 2018-09-25 | | Release date: | 2020-05-06 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Architecture and functional dynamics of the pentafunctional AROM complex.
Nat.Chem.Biol., 16, 2020
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5D5F
 | | In meso in situ serial X-ray crystallography structure of lysozyme by bromine-SAD at 100 K | | Descriptor: | 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ACETIC ACID, BROMIDE ION, ... | | Authors: | Huang, C.-Y, Olieric, V, Diederichs, K, Wang, M, Caffrey, M. | | Deposit date: | 2015-08-10 | | Release date: | 2016-01-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | In meso in situ serial X-ray crystallography of soluble and membrane proteins at cryogenic temperatures.
Acta Crystallogr D Struct Biol, 72, 2016
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7BQK
 | | The structure of PdxI in complex with its substrate analogue | | Descriptor: | 1,2-ETHANEDIOL, 3-[(E,2S,4S)-2,4-dimethyloct-6-enoyl]-4-oxidanyl-1H-pyridin-2-one, GLYCEROL, ... | | Authors: | Cai, Y.J, Ohashi, M, Zhou, J.H, Tang, Y. | | Deposit date: | 2020-03-24 | | Release date: | 2020-10-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | An enzymatic Alder-ene reaction.
Nature, 586, 2020
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7SF2
 | | Crystal Structure of Beta-Galactosidase from Bacteroides cellulosilyticus | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-MERCAPTOETHANOL, ... | | Authors: | Kim, Y, Joachimiak, G, Endres, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2021-10-02 | | Release date: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal Structure of Beta-Galactosidase from Bacteroides cellulosilyticus
To Be Published
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6EZQ
 | | human Serum Albumin complexed with NBD-C12 fatty acid | | Descriptor: | 12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanoic acid, Serum albumin | | Authors: | Wenskowsky, L, Liesum, A, Schreuder, H.A. | | Deposit date: | 2017-11-16 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin.
Angew. Chem. Int. Ed. Engl., 57, 2018
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5UEB
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7GWG
 | | Crystal Structure of B-cell lymphoma 6 protein BTB domain in complex with ligand 6 at 1.23 MGy X-ray dose. | | Descriptor: | 5-{[5-chloro-2-(dimethylamino)pyrimidin-4-yl]amino}-1,3-dihydro-2H-indol-2-one, B-cell lymphoma 6 protein, CHLORIDE ION, ... | | Authors: | Rodrigues, M.J, Le Bihan, Y.V, van Montfort, R.L.M. | | Deposit date: | 2024-01-09 | | Release date: | 2024-12-11 | | Last modified: | 2025-01-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Specific radiation damage to halogenated inhibitors and ligands in protein-ligand crystal structures.
J.Appl.Crystallogr., 57, 2024
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8PMR
 | | NADase from Aspergillus fumigatus with mutated calcium binding motif (D219A/E220A) | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M. | | Deposit date: | 2023-06-29 | | Release date: | 2023-11-15 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Novel Calcium-Binding Motif Stabilizes and Increases the Activity of Aspergillus fumigatus Ecto-NADase.
Biochemistry, 62, 2023
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5TPP
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