6XVF
 
 | | Crystal structure of bovine cytochrome bc1 in complex with tetrahydro-quinolone inhibitor JAG021 | | Descriptor: | 1,2-DIHEXANOYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ... | | Authors: | Amporndanai, K, Hasnain, S.S, Antonyuk, S.V. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Potent Tetrahydroquinolone Eliminates Apicomplexan Parasites.
Front Cell Infect Microbiol, 10, 2020
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1F0H
 | | Cecropin A(1-8)-magainin 2(1-12) A2 in dodecylphosphocholine micelles | | Descriptor: | CECROPIN A-MAGAININ 2 HYBRID PEPTIDE | | Authors: | Oh, D, Shin, S.Y, Lee, S, Kim, Y. | | Deposit date: | 2000-05-16 | | Release date: | 2000-06-14 | | Last modified: | 2024-10-30 | | Method: | SOLUTION NMR | | Cite: | Role of the hinge region and the tryptophan residue in the synthetic antimicrobial peptides, cecropin A(1-8)-magainin 2(1-12) and its analogues, on their antibiotic activities and structures.
Biochemistry, 39, 2000
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9BYI
 | | Structure of human K2P13.1 (THIK1) in detergent | | Descriptor: | DODECANE, HEXADECANE, HEXANE, ... | | Authors: | Roy-Chowdhury, S, Minor, D.L. | | Deposit date: | 2024-05-23 | | Release date: | 2025-02-26 | | Last modified: | 2025-07-30 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | Structure of the human K 2P 13.1 channel reveals a hydrophilic pore restriction and lipid cofactor site.
Nat.Struct.Mol.Biol., 32, 2025
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6XRL
 | | Crystal structure of human PI3K-gamma in complex with inhibitor IPI-549 | | Descriptor: | 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Walker, N.P, Jeffrey, J.L. | | Deposit date: | 2020-07-13 | | Release date: | 2020-09-16 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Discovery of Potent and Selective PI3K gamma Inhibitors.
J.Med.Chem., 63, 2020
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5JJS
 | | Dengue 3 NS5 protein with compound 27 | | Descriptor: | 1,2-ETHANEDIOL, 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lescar, J, El Sahili, A. | | Deposit date: | 2016-04-25 | | Release date: | 2016-07-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Potent Allosteric Dengue Virus NS5 Polymerase Inhibitors: Mechanism of Action and Resistance Profiling
Plos Pathog., 12, 2016
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5NMF
 | | 868 TCR in complex with HLA A02 presenting SLYNTIATL | | Descriptor: | 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ... | | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Sewell, A.K. | | Deposit date: | 2017-04-05 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Dual Molecular Mechanisms Govern Escape at Immunodominant HLA A2-Restricted HIV Epitope.
Front Immunol, 8, 2017
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6XUG
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6XUQ
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5NPS
 | | The human O-GlcNAc transferase in complex with a bisubstrate inhibitor | | Descriptor: | 5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] propyl hydrogen phosphate | | Authors: | Rafie, K, van Aalten, D. | | Deposit date: | 2017-04-18 | | Release date: | 2018-05-16 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Thio-Linked UDP-Peptide Conjugates as O-GlcNAc Transferase Inhibitors.
Bioconjug. Chem., 29, 2018
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8DVW
 | | Structure of the Campylobacter concisus glycosyltransferase PglA R203Q | | Descriptor: | N, N'-diacetylbacillosaminyl-diphospho-undecaprenol alpha-1,3-N-acetylgalactosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE | | Authors: | Vuksanovic, N, Clasman, J.R, Bernstein, H.M, Imperiali, B, Allen, K.N. | | Deposit date: | 2022-07-30 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Specificity determinants revealed by the structure of glycosyltransferase Campylobacter concisus PglA.
Protein Sci., 33, 2024
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4YWI
 | | F96S/L167V Double mutant of Plasmodium Falciparum Triosephosphate Isomerase | | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Triosephosphate isomerase | | Authors: | Pareek, V, Balaram, P, Murthy, M.R.N. | | Deposit date: | 2015-03-20 | | Release date: | 2016-02-03 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Connecting Active-Site Loop Conformations and Catalysis in Triosephosphate Isomerase: Insights from a Rare Variation at Residue 96 in the Plasmodial Enzyme
Chembiochem, 17, 2016
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8DVZ
 | | Structure of the Campylobacter concisus glycosyltransferase PglA R282V variant | | Descriptor: | N, N'-diacetylbacillosaminyl-diphospho-undecaprenol alpha-1,3-N-acetylgalactosaminyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGALACTOSAMINE | | Authors: | Vuksanovic, N, Clasman, J.R, Bernstein, H.M, Imperiali, B, Allen, K.N. | | Deposit date: | 2022-07-30 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.27 Å) | | Cite: | Specificity determinants revealed by the structure of glycosyltransferase Campylobacter concisus PglA.
Protein Sci., 33, 2024
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9FCG
 | | Medicago truncatula 5'-ProFAR isomerase (HISN3) D57N mutant in complex with PrFAR | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-(5-phosphoribosyl)-5-[(5-phosphoribosylamino)methylideneamino] imidazole-4-carboxamide isomerase, chloroplastic, ... | | Authors: | Witek, W, Imiolczyk, B, Ruszkowski, M. | | Deposit date: | 2024-05-15 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Structural, kinetic, and evolutionary peculiarities of HISN3, a plant 5'-ProFAR isomerase.
Plant Physiol Biochem., 215, 2024
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8GP5
 | | Structure of X18 UFO protomer in complex with F6 Fab VHVL domain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, F6 Fab VH domain, ... | | Authors: | Niu, J, Xu, Y.W, Yang, B. | | Deposit date: | 2022-08-25 | | Release date: | 2023-08-09 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (4.05 Å) | | Cite: | Structures and immune recognition of Env trimers from two Asia prevalent HIV-1 CRFs.
Nat Commun, 14, 2023
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6X3Y
 | | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors | | Descriptor: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | | Authors: | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | | Deposit date: | 2020-05-21 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
J.Chem.Inf.Model., 60, 2020
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7RSJ
 | | Structure of the VPS34 kinase domain with compound 14 | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | | Deposit date: | 2021-08-11 | | Release date: | 2021-11-24 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.881 Å) | | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors.
J.Med.Chem., 65, 2022
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9GWA
 | | NNMT-SAH IN COMPLEX WITH 5 | | Descriptor: | 3,4-dihydroisoquinolin-1-amine, Nicotinamide N-methyltransferase, S-ADENOSYL-L-HOMOCYSTEINE | | Authors: | Johansson, P. | | Deposit date: | 2024-09-26 | | Release date: | 2025-05-14 | | Last modified: | 2025-05-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism and kinetics of turnover inhibitors of nicotinamide N-methyl transferase in vitro and in vivo.
J.Biol.Chem., 301, 2025
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9GI9
 | | Wildtype EGFR bound with (R)-3-((3-chloro-2-methoxyphenyl)amino)-2-(3-((tetrahydrofuran-2-yl)methoxy)pyridin-4-yl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Descriptor: | 3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Epidermal growth factor receptor | | Authors: | Pagliarini, R.A, Henderson, J.A, Borrelli, D.R, Brooijmans, N, Hilbert, B.J, Huff, M.R, Ito, T, Kryukov, G.V, Ladd, B, Martin, B.R, Milgram, B.C, Motiwala, H, OHearn, E, Wang, W, Hata, A, Bellier, J, Kuzmic, P, Guzman-Perez, A, Jackson, E.L, Stuart, D.D. | | Deposit date: | 2024-08-18 | | Release date: | 2025-05-14 | | Last modified: | 2025-07-23 | | Method: | X-RAY DIFFRACTION (3.12 Å) | | Cite: | STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20-Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models.
Clin.Cancer Res., 31, 2025
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7YST
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7YS9
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6ZYR
 | | Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b | | Descriptor: | (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Hinchliffe, P, Spencer, J. | | Deposit date: | 2020-08-02 | | Release date: | 2021-01-20 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | 2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
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6HDJ
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7FX7
 | | Crystal Structure of human FABP4 with binding site mutated to FABP5 in complex with 5-methylsulfanyl-2-[(4-phenylmethoxy-1H-indazol-3-yl)methylsulfanyl]pyrimidin-4-ol, i.e. SMILES n1c(c(cnc1SCC1=NNc2c1c(OCc1ccccc1)ccc2)SC)O with IC50=0.372 microM | | Descriptor: | 1,2-ETHANEDIOL, 2-({[4-(benzyloxy)-1H-indazol-3-yl]methyl}sulfanyl)-5-(methylsulfanyl)pyrimidin-4-ol, DIMETHYL SULFOXIDE, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Lubbers, T, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7TZU
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8JF1
 | | Human sodium-dependent vitamin C transporter 1 in an apo occluded state | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, CHOLESTEROL HEMISUCCINATE, ... | | Authors: | Kobayashi, T.A, Kusakizako, T, Nureki, O. | | Deposit date: | 2023-05-16 | | Release date: | 2024-05-22 | | Last modified: | 2024-12-04 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Dimeric transport mechanism of human vitamin C transporter SVCT1.
Nat Commun, 15, 2024
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