8DNT
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![BU of 8dnt by Molmil](/molmil-images/mine/8dnt) | SARS-CoV-2 specific T cell receptor | Descriptor: | Beta-2-microglobulin, MHC class I antigen alpha chain, Nucleoprotein, ... | Authors: | Gallagher, D.T, Wu, D, Gowthaman, R, Pierce, B.G, Mariuzza, R.A, Weng, N.P. | Deposit date: | 2022-07-11 | Release date: | 2023-07-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.18 Å) | Cite: | SARS-CoV-2 infection establishes a stable and age-independent CD8 + T cell response against a dominant nucleocapsid epitope using restricted T cell receptors. Nat Commun, 14, 2023
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4UIV
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![BU of 4uiv by Molmil](/molmil-images/mine/4uiv) | BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N-(1,1-dioxo-1-thian-4-yl)-5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2-carboximidamide | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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2YGK
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![BU of 2ygk by Molmil](/molmil-images/mine/2ygk) | Crystal structure of the NurA nuclease from Sulfolobus solfataricus | Descriptor: | MANGANESE (II) ION, NURA | Authors: | Rzechorzek, N.J, Blackwood, J.K, Abrams, A.S, Maman, J.D, Robinson, N.P, Pellegrini, L. | Deposit date: | 2011-04-18 | Release date: | 2011-12-14 | Last modified: | 2012-04-25 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural and Functional Insights Into DNA-End Processing by the Archaeal Hera Helicase-Nura Nuclease Complex. Nucleic Acids Res., 40, 2012
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5KMU
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![BU of 5kmu by Molmil](/molmil-images/mine/5kmu) | CTX-M-9 beta lactamase mutant - T165W | Descriptor: | Beta-lactamase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Latallo, M, Faham, S, Kasson, P.M. | Deposit date: | 2016-06-27 | Release date: | 2017-08-02 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Predicting allosteric mutants that increase activity of a major antibiotic resistance enzyme. Chem Sci, 8, 2017
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6KTZ
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![BU of 6ktz by Molmil](/molmil-images/mine/6ktz) | The complex structure of EanB/C412S with hercynine | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, CHLORIDE ION, ... | Authors: | Wu, L, Liu, P.H, Zhou, J.H. | Deposit date: | 2019-08-29 | Release date: | 2020-08-26 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Single-Step Replacement of an Unreactive C-H Bond by a C-S Bond Using Polysulfide as the Direct Sulfur Source in the Anaerobic Ergothioneine Biosynthesis Acs Catalysis, 10, 2020
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8SRZ
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6KPQ
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![BU of 6kpq by Molmil](/molmil-images/mine/6kpq) | Crystal structure of Zika NS2B-NS3 protease with compound 8 | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | Authors: | Quek, J.P. | Deposit date: | 2019-08-15 | Release date: | 2020-06-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses. Chemmedchem, 15, 2020
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2Y7K
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![BU of 2y7k by Molmil](/molmil-images/mine/2y7k) | DntR Inducer Binding Domain in Complex with Salicylate. Monoclinic crystal form | Descriptor: | 2-HYDROXYBENZOIC ACID, LYSR-TYPE REGULATORY PROTEIN | Authors: | Devesse, L, Smirnova, I, Lonneborg, R, Kapp, U, Brzezinski, P, Leonard, G.A, Dian, C. | Deposit date: | 2011-01-31 | Release date: | 2011-07-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal Structures of Dntr Inducer Binding Domains in Complex with Salicylate Offer Insights Into the Activation of Lysr-Type Transcriptional Regulators. Mol.Microbiol., 81, 2011
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5KQQ
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2YOG
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![BU of 2yog by Molmil](/molmil-images/mine/2yog) | Plasmodium falciparum thymidylate kinase in complex with a (thio)urea- alpha-deoxythymidine inhibitor | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-3-[[(2R,3S)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxol an-2-yl]methyl]thiourea, THYMIDYLATE KINASE | Authors: | Huaqing, C, Carrero-Lerida, J, Silva, A.P.G, Whittingham, J.L, Brannigan, J.A, Ruiz-Perez, L.M, Read, K.D, Wilson, K.S, Gonzalez-Pacanowska, D, Gilbert, I.H. | Deposit date: | 2012-10-24 | Release date: | 2013-07-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Synthesis and Evaluation of Alpha-Thymidine Analogues as Novel Antimalarials. J.Med.Chem., 55, 2012
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2YPJ
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![BU of 2ypj by Molmil](/molmil-images/mine/2ypj) | Non-catalytic carbohydrate binding module CBM65B | Descriptor: | ENDOGLUCANASE CEL5A, alpha-D-xylopyranose-(1-6)-beta-D-glucopyranose-(1-4)-[alpha-D-xylopyranose-(1-6)]beta-D-glucopyranose-(1-4)-[alpha-D-xylopyranose-(1-6)]beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | Authors: | Luis, A.S, Venditto, I, Prates, J.A.M, Ferreira, L.M.A, Temple, M.J, Rogowski, A, Basle, A, Xue, J, Knox, J.P, Gilbert, H.J, Fontes, C.M.G.A, Najmudin, S. | Deposit date: | 2012-10-30 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Understanding How Non-Catalytic Carbohydrate Binding Modules Can Display Specificity for Xyloglucan J.Biol.Chem., 288, 2013
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2Y80
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![BU of 2y80 by Molmil](/molmil-images/mine/2y80) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with aminoindane and phenylpyrrolidine P4 motifs | Descriptor: | 6-CHLORO-N-{(3S)-1-[(1S)-1-(DIMETHYLAMINO)-2,3-DIHYDRO-1H-INDEN-5-YL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Young, R.J, Adams, C, Blows, M, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Foster, G, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Jackson, S, Kleanthous, S, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Watson, N.S. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Aminoindane and Phenylpyrrolidine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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6L30
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![BU of 6l30 by Molmil](/molmil-images/mine/6l30) | Crystal structure of the epithelial cell transforming 2 (ECT2) | Descriptor: | Protein ECT2 | Authors: | Chen, Z.C, Chen, M.R, Pan, H, Sun, L.F, Shi, P. | Deposit date: | 2019-10-07 | Release date: | 2020-01-01 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure and regulation of human epithelial cell transforming 2 protein. Proc.Natl.Acad.Sci.USA, 117, 2020
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4UIU
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![BU of 4uiu by Molmil](/molmil-images/mine/4uiu) | BROMODOMAIN OF HUMAN BRD9 WITH 7-(3,4-dimethoxyphenyl)-N-(1,1-dioxo-1- thian-4-yl)-5-methyl-4-oxo-4H,5H-thieno-3,2-c-pyridine-2-carboxamide | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 9, N-[1,1-bis(oxidanylidene)thian-4-yl]-7-(3,4-dimethoxyphenyl)-5-methyl-4-oxidanylidene-thieno[3,2-c]pyridine-2-carboxamide | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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5KZN
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![BU of 5kzn by Molmil](/molmil-images/mine/5kzn) | Metabotropic Glutamate Receptor | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Metabotropic glutamate receptor 2 | Authors: | Chappell, M.D, Li, R, Smith, S.C, Dressman, B.A, Tromiczak, E.G, Tripp, A.E, Blanco, M.-J, Vetman, T, Quimby, S.J, Matt, J, Britton, T, Fivush, A.M, Schkeryantz, J.M, Mayhugh, D, Erickson, J.A, Bures, M, Jaramillo, C, Carpintero, M, de Diego, J.E, Barberis, M, Garcia-Cerrada, S, Soriano, J.F, Antonysamy, S, Atwell, S, MacEwan, I, Condon, B, Bradley, C, Wang, J, Zhang, A, Conners, K, Groshong, C, Wasserman, S.R, Koss, J.W, Witkin, J.M, Li, X, Overshiner, C, Wafford, K.A, Seidel, W, Wang, X.-S, Heinz, B.A, Swanson, S, Catlow, J, Bedwell, D, Monn, J.A, Mitch, C.H, Ornstein, P. | Deposit date: | 2016-07-25 | Release date: | 2016-12-28 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of (1S,2R,3S,4S,5R,6R)-2-Amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic Acid Hydrochloride (LY3020371HCl): A Potent, Metabotropic Glutamate 2/3 Receptor Antagonist with Antidepressant-Like Activity. J. Med. Chem., 59, 2016
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5L7P
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![BU of 5l7p by Molmil](/molmil-images/mine/5l7p) | In silico-powered specific incorporation of photocaged Dopa at multiple protein sites | Descriptor: | (2~{S})-2-azanyl-3-[3-[(2-nitrophenyl)methoxy]-4-oxidanyl-phenyl]propanoic acid, CALCIUM ION, CHLORIDE ION, ... | Authors: | Hauf, M, Richter, F, Schneider, T, Martins, B.M, Baumann, T, Durkin, P, Dobbek, H, Moeglich, A, Budisa, N. | Deposit date: | 2016-06-03 | Release date: | 2017-09-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Photoactivatable Mussel-Based Underwater Adhesive Proteins by an Expanded Genetic Code. Chembiochem, 18, 2017
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4UER
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![BU of 4uer by Molmil](/molmil-images/mine/4uer) | 40S-eIF1-eIF1A-eIF3-eIF3j translation initiation complex from Lachancea kluyveri | Descriptor: | 18S RRNA, EIF1, EIF1A, ... | Authors: | Aylett, C.H.S, Boehringer, D, Erzberger, J.P, Schaefer, T, Ban, N. | Deposit date: | 2014-12-18 | Release date: | 2015-02-11 | Last modified: | 2024-05-08 | Method: | ELECTRON MICROSCOPY (6.47 Å) | Cite: | Structure of a Yeast 40S-Eif1-Eif1A-Eif3-Eif3J Initiation Complex Nat.Struct.Mol.Biol., 22, 2015
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5LAL
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![BU of 5lal by Molmil](/molmil-images/mine/5lal) | Structure of Arabidopsis dirigent protein AtDIR6 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Dirigent protein 6, ... | Authors: | Gasper, R, Kolesinski, P, Terlecka, B, Effenberger, I, Schaller, A, Hofmann, E. | Deposit date: | 2016-06-14 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Dirigent Protein Mode of Action Revealed by the Crystal Structure of AtDIR6. Plant Physiol., 172, 2016
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4UIY
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![BU of 4uiy by Molmil](/molmil-images/mine/4uiy) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH N-(1,1-dioxo-1-thian-4-yl)- 5-methyl-4-oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c- pyridine-2-carboximidamide | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 4, N-[1,1-bis(oxidanylidene)thian-4-yl]-5-methyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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6KV9
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![BU of 6kv9 by Molmil](/molmil-images/mine/6kv9) | MoeE5 in complex with UDP-glucuronic acid and NAD | Descriptor: | MoeE5, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID | Authors: | Ko, T.-P, Liu, W, Sun, H, Liu, W, Chen, C.-C, Guo, R.-T. | Deposit date: | 2019-09-03 | Release date: | 2019-11-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Structure of an antibiotic-synthesizing UDP-glucuronate 4-epimerase MoeE5 in complex with substrate. Biochem.Biophys.Res.Commun., 521, 2020
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4UIW
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![BU of 4uiw by Molmil](/molmil-images/mine/4uiw) | BROMODOMAIN OF HUMAN BRD9 WITH N-(1,1-dioxo-1-thian-4-yl)-5-ethyl-4- oxo-7-3-(trifluoromethyl)phenyl-4H,5H-thieno-3,2-c-pyridine-2- carboximidamide | Descriptor: | 1,2-ETHANEDIOL, BROMODOMAIN-CONTAINING PROTEIN 9, N'-[1,1-bis(oxidanylidene)thian-4-yl]-5-ethyl-4-oxidanylidene-7-[3-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-2-carboximidamide | Authors: | Chung, C, Theodoulou, N.T, Bamborough, P, Humphreys, P.G. | Deposit date: | 2015-04-03 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | The Discovery of I-Brd9, a Selective Cell Active Chemical Probe for Bromodomain Containing Protein 9 Inhibition. J.Med.Chem., 59, 2016
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6LD8
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6L42
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6L4Z
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![BU of 6l4z by Molmil](/molmil-images/mine/6l4z) | Crystal structure of Zika NS2B-NS3 protease with compound 6 | Descriptor: | 4-(hydroxymethyl)benzoic acid, Genome polyprotein | Authors: | Quek, J.P. | Deposit date: | 2019-10-21 | Release date: | 2020-07-15 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease. Antiviral Res., 175, 2020
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6LCN
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![BU of 6lcn by Molmil](/molmil-images/mine/6lcn) | Crystal structure of Serine Acetyltransferase from Planctomyces limnophilus at 2.15A | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Kumar, N, Singh, R.P, Singh, A.K, Kumaran, S. | Deposit date: | 2019-11-19 | Release date: | 2020-12-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Understanding Mechanics of competitive-allostery Using Engineered Cysteine Synthase Assembly To Be Published
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