5NR8
 
 | | Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound 7a | | Descriptor: | 1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-methyl-piperidin-4-amine, Chitotriosidase-1, GLYCEROL | | Authors: | Podjarny, A, Fadel, F, Golebiowski, A. | | Deposit date: | 2017-04-22 | | Release date: | 2018-02-21 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (1.349 Å) | | Cite: | Targeting Acidic Mammalian chitinase Is Effective in Animal Model of Asthma.
J. Med. Chem., 61, 2018
|
|
8QUJ
 | | Hexameric HIV-1 CA in complex with DDD00100452 | | Descriptor: | 1,2-ETHANEDIOL, 3-(phenylmethyl)-1~{H}-imidazol-2-one, Spacer peptide 1 | | Authors: | Petit, A.P, Fyfe, P.K. | | Deposit date: | 2023-10-16 | | Release date: | 2024-03-27 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Application of an NMR/Crystallography Fragment Screening Platform for the Assessment and Rapid Discovery of New HIV-CA Binding Fragments.
Chemmedchem, 19, 2024
|
|
8QKE
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MH-13) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MH-13), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.504 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
|
|
8QKG
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-125) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-125), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.538 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
|
|
8QKJ
 | | PvSub1 Catalytic Domain in Complex with Peptidomimetic Inhibitor (MAM-133) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Peptidomimetic Inhibitor (MAM-133), ... | | Authors: | Batista, F.A, Martinez, M, Bouillon, A, Mechaly, A, Alzari, P.M, Haouz, A, Barale, J.C. | | Deposit date: | 2023-09-15 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.767 Å) | | Cite: | Insights from structure-activity relationships and the binding mode of peptidic alpha-ketoamide inhibitors of the malaria drug target subtilisin-like SUB1.
Eur.J.Med.Chem., 269, 2024
|
|
6QWD
 | | Crystal structure of KPC-3 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
|
|
5UC0
 | | Crystal Structure of Beta-barrel-like, Uncharacterized Protein of COG5400 from Brucella abortus | | Descriptor: | CHLORIDE ION, PENTAETHYLENE GLYCOL, SULFATE ION, ... | | Authors: | Kim, Y, Bigelow, L, Endres, M, Babnigg, G, Crosson, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2020-01-01 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Periplasmic protein EipA determines envelope stress resistance and virulence in Brucella abortus.
Mol. Microbiol., 2018
|
|
5TWT
 | |
5LU8
 | | CRYSTAL STRUCTURE OF YVAD-CMK BOUND HUMAN LEGUMAIN (AEP) IN COMPLEX WITH COMPOUND 11B | | Descriptor: | 2,4-di(morpholin-4-yl)aniline, 2-acetamido-2-deoxy-beta-D-glucopyranose, AC-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE, ... | | Authors: | Dall, E, Ye, K, Brandstetter, H. | | Deposit date: | 2016-09-08 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
|
|
8PZB
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 49 | | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
|
|
5LWP
 | | Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists | | Descriptor: | 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma | | Authors: | Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F. | | Deposit date: | 2016-09-19 | | Release date: | 2016-11-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
8PZ8
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 Analog 54 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
|
|
6QTY
 | |
8PZ6
 | | crystal structure of VDR in complex with D-Bishomo-1a,25-dihydroxyvitamin D3 analog 56 | | Descriptor: | (1~{R},3~{R})-5-[(2~{E})-2-[(4~{a}~{R},5~{S},9~{a}~{S})-4~{a}-methyl-5-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-3,4,5,6,7,8,9,9~{a}-octahydro-2~{H}-benzo[7]annulen-1-ylidene]ethylidene]-2-(3-oxidanylpropylidene)cyclohexane-1,3-diol, Nuclear receptor coactivator 2, Vitamin D3 receptor A | | Authors: | Rochel, N. | | Deposit date: | 2023-07-27 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Design, synthesis, and biological activity of D-bishomo-1 alpha ,25-dihydroxyvitamin D 3 analogs and their crystal structures with the vitamin D nuclear receptor.
Eur.J.Med.Chem., 271, 2024
|
|
6QWA
 | | Crystal structure of KPC-3 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, (2~{S})-5-azanylidene-2-(piperidin-4-ylcarbamoyl)piperidine-1-carboxylic acid, Beta-lactamase, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.06 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
|
|
5LUA
 | | Crystal structure of human legumain (AEP) in complex with compound 11b | | Descriptor: | 2,4-di(morpholin-4-yl)aniline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Dall, E, Ye, K, Brandstetter, H. | | Deposit date: | 2016-09-08 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
|
|
5LW0
 | | Oryza sativa APL macrodomain in complex with ADP-ribose | | Descriptor: | Basic helix-loop-helix, putative, expressed, ... | | Authors: | Ariza, A. | | Deposit date: | 2016-09-14 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The role of ADP-ribosylation in regulating DNA interstrand crosslink repair.
J.Cell.Sci., 129, 2016
|
|
5TDF
 | |
5TAM
 | | Structure of rabbit RyR1 (Caffeine/ATP/Ca2+ dataset, class 4) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, CALCIUM ION, ... | | Authors: | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | Deposit date: | 2016-09-10 | | Release date: | 2016-10-12 | | Last modified: | 2018-07-18 | | Method: | ELECTRON MICROSCOPY (4.3 Å) | | Cite: | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
|
|
5LJI
 | | Streptococcus pneumonia TIGR4 flavodoxin: structural and biophysical characterization of a novel drug target | | Descriptor: | CALCIUM ION, FLAVIN MONONUCLEOTIDE, Flavodoxin | | 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: | 2016-09-28 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Streptococcus pneumoniae TIGR4 Flavodoxin: Structural and Biophysical Characterization of a Novel Drug Target.
Plos One, 11, 2016
|
|
5TBY
 | | HUMAN BETA CARDIAC HEAVY MEROMYOSIN INTERACTING-HEADS MOTIF OBTAINED BY HOMOLOGY MODELING (USING SWISS-MODEL) OF HUMAN SEQUENCE FROM APHONOPELMA HOMOLOGY MODEL (PDB-3JBH), RIGIDLY FITTED TO HUMAN BETA-CARDIAC NEGATIVELY STAINED THICK FILAMENT 3D-RECONSTRUCTION (EMD-2240) | | Descriptor: | Myosin light chain 3, Myosin regulatory light chain 2, ventricular/cardiac muscle isoform, ... | | Authors: | ALAMO, L, WARE, J.S, PINTO, A, GILLILAN, R.E, SEIDMAN, J.G, SEIDMAN, C.E, PADRON, R. | | Deposit date: | 2016-09-13 | | Release date: | 2017-06-07 | | Last modified: | 2020-01-08 | | Method: | ELECTRON MICROSCOPY (20 Å) | | Cite: | Effects of myosin variants on interacting-heads motif explain distinct hypertrophic and dilated cardiomyopathy phenotypes.
Elife, 6, 2017
|
|
5NRH
 | |
5NEE
 | | Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide | | Descriptor: | 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Krasavin, M. | | Deposit date: | 2017-03-10 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads.
Bioorg. Med. Chem., 25, 2017
|
|
6QW8
 | | Crystal structure of CTX-M-15 complexed with relebactam (16 hour soak) | | Descriptor: | (2S,5R)-1-formyl-N-(piperidin-4-yl)-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase, GLYCEROL, ... | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
|
|
6QWE
 | | Crystal structure of KPC-4 | | Descriptor: | Beta-lactamase, GLYCEROL, SULFATE ION | | Authors: | Tooke, C.L, Hinchliffe, P, Spencer, J. | | Deposit date: | 2019-03-05 | | Release date: | 2019-08-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Molecular Basis of Class A beta-Lactamase Inhibition by Relebactam.
Antimicrob.Agents Chemother., 63, 2019
|
|
