3FRB
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![BU of 3frb by Molmil](/molmil-images/mine/3frb) | S. aureus F98Y DHFR complexed with TMP | Descriptor: | Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, TRIMETHOPRIM | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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3TYN
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![BU of 3tyn by Molmil](/molmil-images/mine/3tyn) | Structure of neuronal nitric oxide synthase heme domain in complex with 2-(((2-(((3S,4S)-4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)oxy)ethyl)amino)methyl)phenol | Descriptor: | 2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2011-09-26 | Release date: | 2012-03-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.968 Å) | Cite: | Intramolecular hydrogen bonding: A potential strategy for more bioavailable inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 20, 2012
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3FUG
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![BU of 3fug by Molmil](/molmil-images/mine/3fug) | Crystal Structure of the Retinoid X Receptor Ligand Binding Domain Bound to the Synthetic Agonist 3-[4-Hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-phenyl]acrylic Acid | Descriptor: | (2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Bourguet, W. | Deposit date: | 2009-01-14 | Release date: | 2009-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Modulating retinoid X receptor with a series of (E)-3-[4-hydroxy-3-(3-alkoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]acrylic acids and their 4-alkoxy isomers. J.Med.Chem., 52, 2009
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6TN9
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![BU of 6tn9 by Molmil](/molmil-images/mine/6tn9) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 16 | Descriptor: | Dual specificity protein kinase TTK, [4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone | Authors: | Marquardt, T, Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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2WCX
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6TND
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![BU of 6tnd by Molmil](/molmil-images/mine/6tnd) | X-RAY STRUCTURE OF MPS1 IN COMPLEX WITH COMPOUND 79 | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | Authors: | Holton, S.J, Schulze, V.K, Klar, U, Kosemund, D, Siemeister, G, Bader, B, Prechtl, S, Briem, H, Marquardt, T, Schirok, H, Bohlmann, R, Nguyen, D, Fernandez-Montalvan, A, Boemer, U, Eberspaecher, U, Brands, M, Nussbaum, F, Koppitz, M. | Deposit date: | 2019-12-06 | Release date: | 2020-05-13 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Treating Cancer by Spindle Assembly Checkpoint Abrogation: Discovery of Two Clinical Candidates, BAY 1161909 and BAY 1217389, Targeting MPS1 Kinase. J.Med.Chem., 63, 2020
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6TOL
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![BU of 6tol by Molmil](/molmil-images/mine/6tol) | Crystal structure of human BCL6 BTB domain in complex with compound 25a | Descriptor: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | Authors: | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | Deposit date: | 2019-12-11 | Release date: | 2020-04-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TBX
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![BU of 6tbx by Molmil](/molmil-images/mine/6tbx) | Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor | Descriptor: | 2,4-bis(azanyl)-9~{H}-pyrimido[4,5-b]indol-6-ol, ACETATE ION, GLYCEROL, ... | Authors: | Landi, G, Tassone, G, Pozzi, C, Mangani, S. | Deposit date: | 2019-11-04 | Release date: | 2020-06-03 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | High-resolution crystal structure of Trypanosoma brucei pteridine reductase 1 in complex with an innovative tricyclic-based inhibitor. Acta Crystallogr D Struct Biol, 76, 2020
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6TRY
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![BU of 6try by Molmil](/molmil-images/mine/6try) | Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound | Descriptor: | 8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine, Aldehyde dehydrogenase family 1 member A3, GLYCEROL, ... | Authors: | Gelardi, E.L.M, Garavaglia, S. | Deposit date: | 2019-12-19 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Progress in the Field of Aldehyde Dehydrogenase Inhibitors: Novel Imidazo[1,2- a ]pyridines against the 1A Family. Acs Med.Chem.Lett., 11, 2020
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3G6H
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![BU of 3g6h by Molmil](/molmil-images/mine/3g6h) | Src Thr338Ile inhibited in the DFG-Asp-Out conformation | Descriptor: | N-{4-methyl-3-[(3-{4-[(3,4,5-trimethoxyphenyl)amino]-1,3,5-triazin-2-yl}pyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide, Proto-oncogene tyrosine-protein kinase Src | Authors: | Seeliger, M.A, Ranjitkar, P, Kasap, C, Shan, Y, Shaw, D.E, Shah, N.P, Kuriyan, J, Maly, D.J. | Deposit date: | 2009-02-06 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Equally potent inhibition of c-Src and Abl by compounds that recognize inactive kinase conformations Cancer Res., 69, 2009
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6K63
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![BU of 6k63 by Molmil](/molmil-images/mine/6k63) | The crystal structure of cytidine deaminase from Klebsiella pneumoniae | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Cytidine deaminase, ZINC ION | Authors: | Liu, W, Shang, F, Lan, J, Chen, Y, Wang, L, Xu, Y. | Deposit date: | 2019-06-01 | Release date: | 2019-07-31 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.073 Å) | Cite: | Biochemical and structural analysis of the Klebsiella pneumoniae cytidine deaminase CDA. Biochem.Biophys.Res.Commun., 519, 2019
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6TS9
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![BU of 6ts9 by Molmil](/molmil-images/mine/6ts9) | Crystal structure of GES-5 carbapenemase | Descriptor: | 1,2-ETHANEDIOL, BROMIDE ION, Beta-lactamase, ... | Authors: | Maso, L, Tondi, D, Klein, R, Montanari, M, Bellio, C, Celenza, G, Brenk, R, Cendron, L. | Deposit date: | 2019-12-20 | Release date: | 2020-03-04 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Targeting the Class A Carbapenemase GES-5 via Virtual Screening. Biomolecules, 10, 2020
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3FRF
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![BU of 3frf by Molmil](/molmil-images/mine/3frf) | S. aureus DHFR complexed with NADPH and iclaprim | Descriptor: | 5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Oefner, C, Dale-Glenn, E. | Deposit date: | 2009-01-08 | Release date: | 2010-01-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity J.Antimicrob.Chemother., 63, 2009
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6THP
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6T77
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![BU of 6t77 by Molmil](/molmil-images/mine/6t77) | Crystal structure of Klebsiella pneumoniae FabG(NADPH-dependent) NADP-complex at 1.75 A resolution | Descriptor: | 3-oxoacyl-ACP reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Vella, P, Schnell, R, Lindqvist, Y, Schneider, G. | Deposit date: | 2019-10-21 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | A FabG inhibitor targeting an allosteric binding site inhibits several orthologs from Gram-negative ESKAPE pathogens. Bioorg.Med.Chem., 30, 2021
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6IWF
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![BU of 6iwf by Molmil](/molmil-images/mine/6iwf) | Crystal structure of HitA from Pseudomonas aeruginosa | Descriptor: | Ferric iron-binding protein HitA | Authors: | Guo, Y, Zhengrui, Z, Li, H. | Deposit date: | 2018-12-05 | Release date: | 2019-12-11 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.70662332 Å) | Cite: | Identification and Characterization of a Metalloprotein Involved in Gallium Internalization in Pseudomonas aeruginosa. Acs Infect Dis., 5, 2019
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2X97
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![BU of 2x97 by Molmil](/molmil-images/mine/2x97) | Crystal structure of AnCE-RXP407 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ANGIOTENSIN CONVERTING ENZYME, N~2~-acetyl-N-{(1R)-1-[(S)-[(2S)-3-{[(2S)-1-amino-1-oxopropan-2-yl]amino}-2-methyl-3-oxopropyl](hydroxy)phosphoryl]-2-phenylethyl}-L-alpha-asparagine, ... | Authors: | Akif, M, Georgiadis, D, Mahajan, A, Dive, V, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | Deposit date: | 2010-03-14 | Release date: | 2010-06-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs. J.Mol.Biol., 400, 2010
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2WOH
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![BU of 2woh by Molmil](/molmil-images/mine/2woh) | Strontium soaked E. coli copper amine oxidase | Descriptor: | CALCIUM ION, COPPER (II) ION, PRIMARY AMINE OXIDASE, ... | Authors: | Smith, M.A, Pirrat, P, Pearson, A.R, Knowles, P.F, Phillips, S.E.V, McPherson, M.J. | Deposit date: | 2009-07-23 | Release date: | 2010-05-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Exploring the Roles of the Metal Ions in Escherichia Coli Copper Amine Oxidase. Biochemistry, 49, 2010
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6TAX
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![BU of 6tax by Molmil](/molmil-images/mine/6tax) | Mouse RNF213 wild type protein | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, RNF213,E3 ubiquitin-protein ligase RNF213,E3 ubiquitin-protein ligase RNF213, ... | Authors: | Ahel, J, Meinhart, A, Haselbach, D, Clausen, T. | Deposit date: | 2019-10-31 | Release date: | 2020-07-01 | Last modified: | 2021-01-13 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Moyamoya disease factor RNF213 is a giant E3 ligase with a dynein-like core and a distinct ubiquitin-transfer mechanism. Elife, 9, 2020
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3SU5
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![BU of 3su5 by Molmil](/molmil-images/mine/3su5) | Crystal structure of NS3/4A protease variant D168A in complex with vaniprevir | Descriptor: | (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, NS4A protein, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-05 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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6IU3
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![BU of 6iu3 by Molmil](/molmil-images/mine/6iu3) | Crystal structure of iron transporter VIT1 with zinc ions | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, VIT1, ZINC ION | Authors: | Kato, T, Nishizawa, T, Yamashita, K, Taniguchi, R, Kumazaki, K, Ishitani, R, Nureki, O. | Deposit date: | 2018-11-27 | Release date: | 2019-02-06 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal structure of plant vacuolar iron transporter VIT1. Nat Plants, 5, 2019
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2X92
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![BU of 2x92 by Molmil](/molmil-images/mine/2x92) | Crystal structure of AnCE-ramiprilat complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ANGIOTENSIN CONVERTING ENZYME, ... | Authors: | Akif, M, Georgiadis, D, Mahajan, A, Dive, V, Sturrock, E.D, Isaac, R.E, Acharya, K.R. | Deposit date: | 2010-03-14 | Release date: | 2010-06-02 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | High Resolution Crystal Structures of Drosophila Melanogaster Angiotensin Converting Enzyme in Complex with Novel Inhibitors and Anti- Hypertensive Drugs. J.Mol.Biol., 400, 2010
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3E1Z
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![BU of 3e1z by Molmil](/molmil-images/mine/3e1z) | Crystal structure of the parasite protesase inhibitor chagasin in complex with papain | Descriptor: | ACETIC ACID, Chagasin, FORMIC ACID, ... | Authors: | Redzynia, I, Bujacz, G, Bujacz, A, Ljunggren, A, Abrahamson, M, Jaskolski, M. | Deposit date: | 2008-08-05 | Release date: | 2009-01-27 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Crystal structure of the parasite inhibitor chagasin in complex with papain allows identification of structural requirements for broad reactivity and specificity determinants for target proteases. Febs J., 276, 2009
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3SU0
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![BU of 3su0 by Molmil](/molmil-images/mine/3su0) | Crystal structure of NS3/4A protease variant R155K in complex with danoprevir | Descriptor: | (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, Genome polyprotein, SULFATE ION, ... | Authors: | Schiffer, C.A, Romano, K.P. | Deposit date: | 2011-07-11 | Release date: | 2012-09-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.159 Å) | Cite: | The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors. Plos Pathog., 8, 2012
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2XAQ
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![BU of 2xaq by Molmil](/molmil-images/mine/2xaq) | Crystal structure of LSD1-CoREST in complex with a tranylcypromine derivative (MC2584, 13b) | Descriptor: | 3-{4-[(PHENYLCARBONYL)AMINO]PHENYL}PROPANOIC ACID, FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, ... | Authors: | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | Deposit date: | 2010-03-31 | Release date: | 2010-05-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2. J.Am.Chem.Soc., 132, 2010
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