3ZCU
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![BU of 3zcu by Molmil](/molmil-images/mine/3zcu) | Rabbit muscle glycogen phosphorylase b in complex with N-(pyridyl-2- carbonyl)-N-beta-D-glucopyranosyl urea determined at 2.05 A resolution | Descriptor: | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine, ... | Authors: | Chrysina, E.D, Nagy, V, Felfoldi, N, Konya, B, Telepo, K, Praly, J.P, Docsa, T, Gergely, P, Alexacou, K.M, Hayes, J.M, Konstantakaki, M, Kardakaris, R, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Somsak, L. | Deposit date: | 2012-11-21 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Synthesis, Kinetic, Computational and Crystallographic Evaluation of N-Acyl-N-Beta-D- Glucopyranosyl)Ureas, Nanomolar Glucose Analogue Inhibitors of Glycogen Phosphorylase, Potential Antidiabetic Agents To be Published
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2W88
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6TEQ
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![BU of 6teq by Molmil](/molmil-images/mine/6teq) | Crystal structure of a galactokinase from Bifidobacterium infantis in complex with 2-deoxy-2-fluoro-galactose | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-deoxy-2-fluoro-alpha-D-galactopyranose, ... | Authors: | Keenan, T, Parmeggiani, F, Fontenelle, C.Q, Malassis, J, Vendeville, J, Offen, W.A, Both, P, Huang, K, Marchesi, A, Heyam, A, Young, C, Charnock, S, Davies, G.J, Linclau, B, Flitsch, S.L, Fascione, M.A. | Deposit date: | 2019-11-12 | Release date: | 2020-06-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Profiling Substrate Promiscuity of Wild-Type Sugar Kinases for Multi-fluorinated Monosaccharides. Cell Chem Biol, 27, 2020
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6FN4
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![BU of 6fn4 by Molmil](/molmil-images/mine/6fn4) | Apo form of UIC2 Fab complex of human-mouse chimeric ABCB1 (ABCB1HM) | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Apo form of Human-mouse chimeric ABCB1 (ABCB1HM) in complex with Antigen binding fragment of UIC2., ... | Authors: | Alam, A, Locher, K.P. | Deposit date: | 2018-02-02 | Release date: | 2018-02-21 | Last modified: | 2021-06-02 | Method: | ELECTRON MICROSCOPY (4.14 Å) | Cite: | Structure of a zosuquidar and UIC2-bound human-mouse chimeric ABCB1. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6TSK
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![BU of 6tsk by Molmil](/molmil-images/mine/6tsk) | Beta-galactosidase in complex with L-ribose | Descriptor: | Beta-galactosidase, MAGNESIUM ION, beta-L-ribopyranose | Authors: | Saur, M, Hartshorn, M.J, Dong, J, Reeks, J, Bunkoczi, G, Jhoti, H, Williams, P.A. | Deposit date: | 2019-12-20 | Release date: | 2020-01-08 | Last modified: | 2024-05-22 | Method: | ELECTRON MICROSCOPY (2.3 Å) | Cite: | Fragment-based drug discovery using cryo-EM. Drug Discov Today, 25, 2020
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1FV3
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![BU of 1fv3 by Molmil](/molmil-images/mine/1fv3) | THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH AN ANALOGUE OF ITS GANGLIOSIDE RECEPTOR GT1B | Descriptor: | ETHYL-TRIMETHYL-SILANE, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-[N-acetyl-alpha-neuraminic acid-(2-8)-N-acetyl-beta-neuraminic acid-(2-3)]beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, PHOSPHATE ION, ... | Authors: | Fotinou, C, Emsley, P, Black, I, Ando, H, Ishida, H, Kiso, M, Sinha, K.A, Fairweather, N.F, Isaacs, N.W. | Deposit date: | 2000-09-18 | Release date: | 2001-09-05 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The crystal structure of tetanus toxin Hc fragment complexed with a synthetic GT1b analogue suggests cross-linking between ganglioside receptors and the toxin. J.Biol.Chem., 276, 2001
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5T6M
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![BU of 5t6m by Molmil](/molmil-images/mine/5t6m) | Structure of the tryptophan synthase b-subunit from Pyroccus furiosus with b-methyltryptophan non-covalently bound | Descriptor: | (betaS)-beta-methyl-L-tryptophan, PHOSPHATE ION, SODIUM ION, ... | Authors: | Buller, A.R, van Roye, P, Arnold, F.H. | Deposit date: | 2016-09-01 | Release date: | 2016-12-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Tryptophan Synthase Uses an Atypical Mechanism To Achieve Substrate Specificity. Biochemistry, 55, 2016
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7X3M
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![BU of 7x3m by Molmil](/molmil-images/mine/7x3m) | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045 | Descriptor: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | Deposit date: | 2022-03-01 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.694 Å) | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment. J.Med.Chem., 66, 2023
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8K38
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![BU of 8k38 by Molmil](/molmil-images/mine/8k38) | The structure of bacteriophage lambda portal-adaptor | Descriptor: | Head completion protein, Portal protein B | Authors: | Xiao, H, Tan, L, Cheng, L.P, Liu, H.R. | Deposit date: | 2023-07-14 | Release date: | 2023-11-15 | Last modified: | 2024-01-17 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structure of the siphophage neck-Tail complex suggests that conserved tail tip proteins facilitate receptor binding and tail assembly. Plos Biol., 21, 2023
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1I4F
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![BU of 1i4f by Molmil](/molmil-images/mine/1i4f) | CRYSTAL STRUCTURE OF HLA-A*0201/MAGE-A4-PEPTIDE COMPLEX | Descriptor: | 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, BETA-2-MICROGLOBULIN, HLA CLASS I HISTOCOMPATIBILITY ANTIGEN, ... | Authors: | Hillig, R.C, Coulie, P.G, Stroobant, V, Saenger, W, Ziegler, A, Huelsmeyer, M. | Deposit date: | 2001-02-21 | Release date: | 2001-07-25 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | High-resolution structure of HLA-A*0201 in complex with a tumour-specific antigenic peptide encoded by the MAGE-A4 gene. J.Mol.Biol., 310, 2001
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5FPO
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![BU of 5fpo by Molmil](/molmil-images/mine/5fpo) | Structure of Bacterial DNA Ligase with small-molecule ligand 1H- indazol-7-amine (AT4213) in an alternate binding site. | Descriptor: | 1H-indazol-7-amine, DNA LIGASE | Authors: | Jhoti, H, Ludlow, R.F, Pathuri, P, Saini, H.K, Tickle, I.J, Tisi, D, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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1YLU
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![BU of 1ylu by Molmil](/molmil-images/mine/1ylu) | The structure of E. coli nitroreductase with bound acetate, crystal form 2 | Descriptor: | ACETATE ION, FLAVIN MONONUCLEOTIDE, Oxygen-insensitive NAD(P)H nitroreductase | Authors: | Race, P.R, Lovering, A.L, Green, R.M, Ossor, A, White, S.A, Searle, P.F, Wrighton, C.J, Hyde, E.I. | Deposit date: | 2005-01-19 | Release date: | 2005-02-08 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural and mechanistic studies of Escherichia coli nitroreductase with the antibiotic nitrofurazone. Reversed binding orientations in different redox states of the enzyme. J.Biol.Chem., 280, 2005
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8H99
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![BU of 8h99 by Molmil](/molmil-images/mine/8h99) | Crystal structure of E. coli ThrS catalytic domain mutant | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, IMIDAZOLE, MAGNESIUM ION, ... | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | Deposit date: | 2022-10-25 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion. Commun Biol, 6, 2023
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8H9C
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![BU of 8h9c by Molmil](/molmil-images/mine/8h9c) | Crystal structure of chemically modified E. coli ThrS catalytic domain 4 | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | Deposit date: | 2022-10-25 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion. Commun Biol, 6, 2023
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8K35
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![BU of 8k35 by Molmil](/molmil-images/mine/8k35) | Structure of the bacteriophage lambda tail tip complex | Descriptor: | IRON/SULFUR CLUSTER, Tail tip assembly protein I, Tail tip protein L, ... | Authors: | Xiao, H, Tan, L, Cheng, L.P, Liu, H.R. | Deposit date: | 2023-07-14 | Release date: | 2023-11-15 | Last modified: | 2024-01-17 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Structure of the siphophage neck-Tail complex suggests that conserved tail tip proteins facilitate receptor binding and tail assembly. Plos Biol., 21, 2023
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3FVQ
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![BU of 3fvq by Molmil](/molmil-images/mine/3fvq) | Crystal structure of the nucleotide binding domain FbpC complexed with ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CALCIUM ION, Fe(3+) ions import ATP-binding protein fbpC | Authors: | Newstead, S, Bilton, P, Carpenter, E.P, Campopiano, D, Iwata, S. | Deposit date: | 2009-01-16 | Release date: | 2009-08-25 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Insights into how nucleotide-binding domains power ABC transport. Structure, 17, 2009
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3ZCP
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![BU of 3zcp by Molmil](/molmil-images/mine/3zcp) | Rabbit muscle glycogen phosphorylase b in complex with N- cyclohexancarbonyl-N-beta-D-glucopyranosyl urea determined at 1.83 A resolution | Descriptor: | GLYCOGEN PHOSPHORYLASE, MUSCLE FORM, N-[(cyclohexylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine, ... | Authors: | Chrysina, E.D, Nagy, V, Felfoldi, N, Konya, B, Telepo, K, Praly, J.P, Docsa, T, Gergely, P, Alexacou, K.M, Hayes, J.M, Konstantakaki, M, Kardakaris, R, Leonidas, D.D, Zographos, S.E, Oikonomakos, N.G, Somsak, L. | Deposit date: | 2012-11-21 | Release date: | 2013-12-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Synthesis, Kinetic, Computational and Crystallographic Evaluation of N-Acyl-N-Beta-D- Glucopyranosyl)Ureas, Nanomolar Glucose Analogue Inhibitors of Glycogen Phosphorylase, Potential Antidiabetic Agents To be Published
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6FMJ
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![BU of 6fmj by Molmil](/molmil-images/mine/6fmj) | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-Acetamidopropanethioyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl) benzyl)pyrrolidine-2-carboxamide (ligand 3) | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Soares, P, Lucas, X, Ciulli, A. | Deposit date: | 2018-01-31 | Release date: | 2018-04-11 | Last modified: | 2018-06-20 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Thioamide substitution to probe the hydroxyproline recognition of VHL ligands. Bioorg. Med. Chem., 26, 2018
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6FXL
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1YIJ
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![BU of 1yij by Molmil](/molmil-images/mine/1yij) | Crystal Structure Of Telithromycin Bound To The G2099A Mutant 50S Ribosomal Subunit Of Haloarcula Marismortui | Descriptor: | 23S Ribosomal RNA, 50S RIBOSOMAL PROTEIN L10E, 50S RIBOSOMAL PROTEIN L11P, ... | Authors: | Tu, D, Blaha, G, Moore, P.B, Steitz, T.A. | Deposit date: | 2005-01-12 | Release date: | 2005-04-26 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structures of MLSBK antibiotics bound to mutated large ribosomal subunits provide a structural explanation for resistance. Cell(Cambridge,Mass.), 121, 2005
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8H9B
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![BU of 8h9b by Molmil](/molmil-images/mine/8h9b) | Crystal structure of chemically modified E. coli ThrS catalytic domain 3 | Descriptor: | N-(2,3-dihydroxybenzoyl)-4-(4-nitrophenyl)-L-threonine, Threonine--tRNA ligase, ZINC ION | Authors: | Qiao, H, Xia, M, Wang, J, Fang, P. | Deposit date: | 2022-10-25 | Release date: | 2023-02-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.23 Å) | Cite: | Tyrosine-targeted covalent inhibition of a tRNA synthetase aided by zinc ion. Commun Biol, 6, 2023
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3X14
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![BU of 3x14 by Molmil](/molmil-images/mine/3x14) | Crystal structure of HLA-B*0801.N80I.R82L.G83R | Descriptor: | Beta-2-microglobulin, HLA class I histocompatibility antigen, B-8 alpha chain, ... | Authors: | Vivian, J.P, Rossjohn, J. | Deposit date: | 2014-10-25 | Release date: | 2014-12-24 | Last modified: | 2015-04-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The interaction of KIR3DL1*001 with HLA class I molecules is dependent upon molecular microarchitecture within the Bw4 epitope J.Immunol., 194, 2015
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6T7F
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![BU of 6t7f by Molmil](/molmil-images/mine/6t7f) | RCR E3 ligase E2-Ubiquitin transthiolation intermediate | Descriptor: | 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide, E3 ubiquitin-protein ligase MYCBP2, Polyubiquitin-C, ... | Authors: | Mabbitt, P.D, Virdee, S. | Deposit date: | 2019-10-21 | Release date: | 2020-08-05 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Structural basis for RING-Cys-Relay E3 ligase activity and its role in axon integrity. Nat.Chem.Biol., 16, 2020
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4JR5
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![BU of 4jr5 by Molmil](/molmil-images/mine/4jr5) | Structure-based Identification of Ureas as Novel Nicotinamide Phosphoribosyltransferase (Nampt) Inhibitors | Descriptor: | 1,2-ETHANEDIOL, 1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea, Nicotinamide phosphoribosyltransferase, ... | Authors: | Zheng, X, Bauer, P, Baumeister, T, Buckmelter, A.J, Caligiuri, M, Clodfelter, K.H, Han, B, Ho, Y, Kley, N, Lin, J, Reynolds, D.J, Sharma, G, Smith, C.C, Wang, Z, Dragovich, P.S, Oh, A, Wang, W, Zak, M, Gunzner-Toste, J, Zhao, G, Yuen, P, Bair, K.W. | Deposit date: | 2013-03-21 | Release date: | 2013-05-08 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.906 Å) | Cite: | Structure-based identification of ureas as novel nicotinamide phosphoribosyltransferase (nampt) inhibitors. J.Med.Chem., 56, 2013
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6CZD
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![BU of 6czd by Molmil](/molmil-images/mine/6czd) | Crystal structure of Mycobacterium tuberculosis dethiobiotin synthetase in complex with adenosine diphosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ATP-dependent dethiobiotin synthetase BioD, MAGNESIUM ION | Authors: | Thompson, A.P, Wegener, K.L, Bruning, J.B, Polyak, S.W. | Deposit date: | 2018-04-09 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Precipitant-ligand exchange technique reveals the ADP binding mode in Mycobacterium tuberculosis dethiobiotin synthetase. Acta Crystallogr D Struct Biol, 74, 2018
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