7V6L
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![BU of 7v6l by Molmil](/molmil-images/mine/7v6l) | LcCOMT in complex with SAH | Descriptor: | LcCOMT, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Yu, Y, CHen, Q. | Deposit date: | 2021-08-20 | Release date: | 2021-12-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.948 Å) | Cite: | Structure basis of the caffeic acid O-methyltransferase from Ligusiticum chuanxiong to understand its selective mechanism. Int.J.Biol.Macromol., 194, 2022
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2WOI
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![BU of 2woi by Molmil](/molmil-images/mine/2woi) | Trypanothione reductase from Trypanosoma brucei | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, SODIUM ION, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-24 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WOW
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![BU of 2wow by Molmil](/molmil-images/mine/2wow) | Trypanosoma brucei trypanothione reductase with NADP and trypanothione bound | Descriptor: | BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINYL)SPERMIDINE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-30 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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2WOV
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![BU of 2wov by Molmil](/molmil-images/mine/2wov) | Trypanosoma brucei trypanothione reductase with bound NADP. | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SODIUM ION, ... | Authors: | Alphey, M.S, Fairlamb, A.H. | Deposit date: | 2009-07-30 | Release date: | 2010-08-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Dihydroquinazolines as a Novel Class of Trypanosoma Brucei Trypanothione Reductase Inhibitors: Discovery, Synthesis, and Characterization of Their Binding Mode by Protein Crystallography. J.Med.Chem., 54, 2011
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7FGN
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![BU of 7fgn by Molmil](/molmil-images/mine/7fgn) | The crystal structure of the FAF1 UBL1 | Descriptor: | FAS-associated factor 1 | Authors: | Kim, E.E, ParK, J.K, Shin, S.C. | Deposit date: | 2021-07-27 | Release date: | 2022-07-27 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.199 Å) | Cite: | The complex of Fas-associated factor 1 with Hsp70 stabilizes the adherens junction integrity by suppressing RhoA activation J Mol Cell Biol, 14, 2022
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7FGM
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![BU of 7fgm by Molmil](/molmil-images/mine/7fgm) | The complex crystals structure of the FAF1 UBL1_L-Hsp70 NBD with ADP and phosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, FAS-associated factor 1, Heat shock 70 kDa protein 1A, ... | Authors: | Kim, E.E, ParK, J.K, Shin, S.C. | Deposit date: | 2021-07-27 | Release date: | 2022-07-27 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The complex of Fas-associated factor 1 with Hsp70 stabilizes the adherens junction integrity by suppressing RhoA activation J Mol Cell Biol, 14, 2022
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1SZJ
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![BU of 1szj by Molmil](/molmil-images/mine/1szj) | |
1DSS
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![BU of 1dss by Molmil](/molmil-images/mine/1dss) | |
7R1V
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7R1W
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![BU of 7r1w by Molmil](/molmil-images/mine/7r1w) | E. coli BAM complex (BamABCDE) bound to dynobactin A | Descriptor: | Dynobactin A, Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, ... | Authors: | Jakob, R.P, Hiller, S, Maier, T. | Deposit date: | 2022-02-03 | Release date: | 2022-09-28 | Last modified: | 2024-04-03 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Computational identification of a systemic antibiotic for gram-negative bacteria. Nat Microbiol, 7, 2022
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7T3H
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![BU of 7t3h by Molmil](/molmil-images/mine/7t3h) | MicroED structure of Dynobactin | Descriptor: | TRP-ASN-SER-ASN-VAL-HIS-SER-TYR-ARG-PHE | Authors: | Yoo, B.-K, Kaiser, J.T, Rees, D.C, Miller, R.D, Iinishi, A, Lewis, K, Bowman, S. | Deposit date: | 2021-12-07 | Release date: | 2022-10-19 | Method: | ELECTRON CRYSTALLOGRAPHY (1.05 Å) | Cite: | Computational identification of a systemic antibiotic for gram-negative bacteria. Nat Microbiol, 7, 2022
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7UGW
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![BU of 7ugw by Molmil](/molmil-images/mine/7ugw) | M. tuberculosis DNA gyrase cleavage core bound to DNA and evybactin | Descriptor: | DNA (46-MER), DNA gyrase subunit A, DNA gyrase subunit B, ... | Authors: | Hauk, G, Imai, Y, Lewis, K, Berger, J.M. | Deposit date: | 2022-03-25 | Release date: | 2022-08-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis. Nat.Chem.Biol., 18, 2022
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6ORR
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![BU of 6orr by Molmil](/molmil-images/mine/6orr) | Co-crystal structure of human NicotinamideN-Methyltransferase (NNMT) in complex with High-Affinity Alkynyl Bisubstrate Inhibitor NS1 | Descriptor: | 9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine, GLYCEROL, NNMT protein | Authors: | May, E.J, Policarpo, R.L, Gaudet, R. | Deposit date: | 2019-04-30 | Release date: | 2019-10-23 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | High-Affinity Alkynyl Bisubstrate Inhibitors of NicotinamideN-Methyltransferase (NNMT). J.Med.Chem., 62, 2019
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4N1U
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![BU of 4n1u by Molmil](/molmil-images/mine/4n1u) | Structure of human MTH1 in complex with TH588 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | Deposit date: | 2013-10-04 | Release date: | 2014-04-16 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool. Nature, 508, 2014
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4URL
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![BU of 4url by Molmil](/molmil-images/mine/4url) | Crystal Structure of Staph ParE43kDa in complex with KBD | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA TOPOISOMERASE IV, B SUBUNIT | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-06-30 | Release date: | 2014-07-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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2ORS
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![BU of 2ors by Molmil](/molmil-images/mine/2ors) | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ... | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2007-02-04 | Release date: | 2007-04-17 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors J.Med.Chem., 50, 2007
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8BXY
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![BU of 8bxy by Molmil](/molmil-images/mine/8bxy) | FimH in complex with alpha1,6 core-fucosylated oligomannose-3, crystallized in the trigonal space group | Descriptor: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | Authors: | Bridot, C, Bouckaert, J, Krammer, E.-M. | Deposit date: | 2022-12-11 | Release date: | 2023-04-12 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors. J.Biol.Chem., 299, 2023
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8BY3
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![BU of 8by3 by Molmil](/molmil-images/mine/8by3) | FimH lectin domain in complex with oligomannose-6 | Descriptor: | NICKEL (II) ION, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, ... | Authors: | Bouckaert, J, Bourenkov, G.P. | Deposit date: | 2022-12-11 | Release date: | 2023-04-12 | Last modified: | 2023-04-26 | Method: | X-RAY DIFFRACTION (3.186 Å) | Cite: | Structural insights into a cooperative switch between one and two FimH bacterial adhesins binding pauci- and high-mannose type N-glycan receptors. J.Biol.Chem., 299, 2023
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5I86
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![BU of 5i86 by Molmil](/molmil-images/mine/5i86) | Crystal structure of the bromodomain of human CREBBP bound to the benzodiazepinone G02778174 | Descriptor: | (4R)-N-benzyl-4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-6-carboxamide, 1,2-ETHANEDIOL, CREB-binding protein, ... | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | Deposit date: | 2016-02-18 | Release date: | 2016-04-20 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Fragment-Based Discovery of a Selective and Cell-Active Benzodiazepinone CBP/EP300 Bromodomain Inhibitor (CPI-637). Acs Med.Chem.Lett., 7, 2016
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1KTA
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![BU of 1kta by Molmil](/molmil-images/mine/1kta) | HUMAN BRANCHED CHAIN AMINO ACID AMINOTRANSFERASE : THREE DIMENSIONAL STRUCTURE OF THE ENZYME IN ITS PYRIDOXAMINE PHOSPHATE FORM. | Descriptor: | 3-METHYL-2-OXOBUTANOIC ACID, 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, ACETIC ACID, ... | Authors: | Yennawar, N.H, Conway, M.E, Yennawar, H.P, Farber, G.K, Hutson, S.M. | Deposit date: | 2002-01-15 | Release date: | 2002-11-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structures of human mitochondrial branched chain aminotransferase reaction intermediates: ketimine and pyridoxamine phosphate forms Biochemistry, 41, 2002
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6E4X
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![BU of 6e4x by Molmil](/molmil-images/mine/6e4x) | |
6E56
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![BU of 6e56 by Molmil](/molmil-images/mine/6e56) | |
5AQZ
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![BU of 5aqz by Molmil](/molmil-images/mine/5aqz) | HSP72 with adenosine-derived inhibitor | Descriptor: | 1,2-ETHANEDIOL, HEAT SHOCK 70 KDA PROTEIN 1A, SANGIVAMYCIN | Authors: | Cheeseman, M.D, Westwood, I.M, Barbeau, O, Rowlands, M.G, Jones, A.M, Jeganathan, F, Burke, R, Dobson, S.E, Workman, P, Collins, I, van Montfort, R.L.M, Jones, K. | Deposit date: | 2015-09-22 | Release date: | 2016-05-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Exploiting Protein Conformational Change to Optimize Adenosine-Derived Inhibitors of Hsp70. J.Med.Chem., 59, 2016
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7DNH
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![BU of 7dnh by Molmil](/molmil-images/mine/7dnh) | 2-fold subparticles refinement of human papillomavirus type 58 pseudovirus in complexed with the Fab fragment of 2H3 | Descriptor: | Major capsid protein L1, The heavy chain of 2H3 Fab fragment, The light chain of 2H3 Fab fragment | Authors: | He, M.Z, Chi, X, Zha, Z.H, Zheng, Q.B, Gu, Y, Li, S.W, Xia, N.S. | Deposit date: | 2020-12-09 | Release date: | 2020-12-30 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (3.64 Å) | Cite: | Structural basis for the shared neutralization mechanism of three classes of human papillomavirus type 58 antibodies with disparate modes of binding. J.Virol., 95, 2021
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7DNK
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![BU of 7dnk by Molmil](/molmil-images/mine/7dnk) | 2-fold subparticles refinement of human papillomavirus type 58 pseudovirus in complexed with the Fab fragment of 5G9 | Descriptor: | Major capsid protein L1, The heavy chain of 5G9 Fab fragment, The light chain of 5G9 Fab fragment | Authors: | He, M.Z, Chi, X, Zha, Z.H, Zheng, Q.B, Gu, Y, Li, S.W, Xia, N.S. | Deposit date: | 2020-12-09 | Release date: | 2020-12-30 | Last modified: | 2022-12-07 | Method: | ELECTRON MICROSCOPY (6.41 Å) | Cite: | Structural basis for the shared neutralization mechanism of three classes of human papillomavirus type 58 antibodies with disparate modes of binding. J.Virol., 95, 2021
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