4CGN
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![BU of 4cgn by Molmil](/molmil-images/mine/4cgn) | Leishmania major N-myristoyltransferase in complex with a piperidinylindole inhibitor | Descriptor: | 2-(4-fluorophenyl)-N-(3-piperidin-4-yl-1H-indol-5-yl)ethanamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, MAGNESIUM ION, ... | Authors: | Brannigan, J.A, Roberts, S.M, Bell, A.S, Hutton, J.A, Smith, D.F, Tate, E.W, Leatherbarrow, R.J, Wilkinson, A.J. | Deposit date: | 2013-11-25 | Release date: | 2014-07-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Diverse Modes of Binding in Structures of Leishmania Major N-Myristoyltransferase with Selective Inhibitors Iucrj, 1, 2014
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6BWU
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![BU of 6bwu by Molmil](/molmil-images/mine/6bwu) | Crystal structure of carboxyhemoglobin in complex with beta Cys93 modifying agent, TD3 | Descriptor: | 1H-1,2,3-triazole-5-thiol, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | Authors: | Musayev, F.N, Safo, R.M, Safo, M.K. | Deposit date: | 2017-12-15 | Release date: | 2018-01-03 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A Triazole Disulfide Compound Increases the Affinity of Hemoglobin for Oxygen and Reduces the Sickling of Human Sickle Cells. Mol. Pharm., 15, 2018
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4CLX
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4NCR
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![BU of 4ncr by Molmil](/molmil-images/mine/4ncr) | Crystal structure of M. tuberculosis DprE1 in complex with PBTZ169 | Descriptor: | 2-(4-(cyclohexylmethyl)piperazin-1-yl)-8-nitro-6-(trifluoromethyl)-4H-benzo[e][1,3]thiazin-4-one, bound form, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Neres, J, Pojer, F, Cole, S.T. | Deposit date: | 2013-10-25 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Towards a new combination therapy for tuberculosis with next generation benzothiazinones. EMBO Mol Med, 6, 2014
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4DQL
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6FO2
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![BU of 6fo2 by Molmil](/molmil-images/mine/6fo2) | CryoEM structure of bovine cytochrome bc1 with no ligand bound | Descriptor: | Cytochrome b, Cytochrome b-c1 complex subunit 1, mitochondrial, ... | Authors: | Johnson, R.M, Amporndanai, K, O'Neill, P.M, Fishwick, C.W.G, Jamson, A.H, Rawson, S.D, Hasnain, S.S, Antonyuk, S.V, Muench, S.P. | Deposit date: | 2018-02-05 | Release date: | 2018-02-28 | Last modified: | 2019-12-11 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery. IUCrJ, 5, 2018
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4DL7
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![BU of 4dl7 by Molmil](/molmil-images/mine/4dl7) | Human DNA polymerase eta fails to extend primer 2 nucleotide after cisplatin crosslink (Pt-GG4). | Descriptor: | 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine, Cisplatin, DNA (5'-D(*TP*AP*CP*TP*CP*GP*GP*TP*CP*AP*CP*T)-3'), ... | Authors: | Zhao, Y, Biertumpfel, C, Gregory, M, Hua, Y, Hanaoka, F, Yang, W. | Deposit date: | 2012-02-05 | Release date: | 2012-05-09 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structural Basis for Chemoresistance to Cisplatin Mediated by DNA Polymerase eta Proc.Natl.Acad.Sci.USA, 109, 2012
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4NNG
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7K1L
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![BU of 7k1l by Molmil](/molmil-images/mine/7k1l) | Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-2',3'-Vanadate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, SULFATE ION, ... | Authors: | Kim, Y, Maltseva, N, Jedrzejczak, R, Endres, M, Welk, L, Chang, C, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-09-07 | Release date: | 2020-09-23 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2. Commun Biol, 4, 2021
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3P8N
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![BU of 3p8n by Molmil](/molmil-images/mine/3p8n) | Crystal structure of HCV NS3/NS4A protease complexed with BI 201335 | Descriptor: | HCV non-structural protein 4A, HCV serine protease NS3, N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide, ... | Authors: | Lemke, C.T. | Deposit date: | 2010-10-14 | Release date: | 2011-01-26 | Last modified: | 2017-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Combined X-ray, NMR, and kinetic analyses reveal uncommon binding characteristics of the hepatitis C virus NS3-NS4A protease inhibitor BI 201335. J.Biol.Chem., 286, 2011
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6FUI
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![BU of 6fui by Molmil](/molmil-images/mine/6fui) | Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | Descriptor: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid, Complement factor D | Authors: | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | Deposit date: | 2018-02-27 | Release date: | 2018-06-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D. ACS Med Chem Lett, 9, 2018
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4EG3
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![BU of 4eg3 by Molmil](/molmil-images/mine/4eg3) | Trypanosoma brucei methionyl-tRNA synthetase in complex with product methionyl-adenylate | Descriptor: | GLYCEROL, Methionyl-tRNA synthetase, putative, ... | Authors: | Koh, C.Y, Kim, J.E, Shibata, S, Fan, E, Verlinde, C.L.M.J, Hol, W.G.J. | Deposit date: | 2012-03-30 | Release date: | 2012-09-12 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Distinct States of Methionyl-tRNA Synthetase Indicate Inhibitor Binding by Conformational Selection. Structure, 20, 2012
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7LLY
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![BU of 7lly by Molmil](/molmil-images/mine/7lly) | Oxyntomodulin-bound Glucagon-Like Peptide-1 (GLP-1) Receptor in complex with Gs protein | Descriptor: | Glucagon-like peptide 1 receptor, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Wootten, D, Sexton, P.M, Belousoff, M.J, Danev, R, Zhang, X, Khoshouei, M, Venugopal, H. | Deposit date: | 2021-02-04 | Release date: | 2022-01-12 | Last modified: | 2022-01-26 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Dynamics of GLP-1R peptide agonist engagement are correlated with kinetics of G protein activation. Nat Commun, 13, 2022
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6D3E
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![BU of 6d3e by Molmil](/molmil-images/mine/6d3e) | PPARg LBD in Complex with SR1988 | Descriptor: | 1-[(2,4-difluorophenyl)methyl]-2,3-dimethyl-N-[(1R)-1-phenylpropyl]-1H-indole-5-carboxamide, Peroxisome proliferator-activated receptor gamma | Authors: | Frkic, R.L, Bruning, J.B. | Deposit date: | 2018-04-15 | Release date: | 2019-02-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.395 Å) | Cite: | Structural and Dynamic Elucidation of a Non-acid PPARgammaPartial Agonist: SR1988. Nucl Receptor Res, 5, 2018
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6CBN
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![BU of 6cbn by Molmil](/molmil-images/mine/6cbn) | x-ray structure of NeoB from streptomyces fradiae in complex with PLP and neomycin (as the external aldimine) at pH 7.5 | Descriptor: | (1R,2R,3S,4R,6S)-4,6-diamino-2-[(3-O-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranosyl}-beta-D-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, 1,2-ETHANEDIOL, Neamine transaminase NeoN | Authors: | Thoden, J.B, Dow, G.T, Holden, H.M. | Deposit date: | 2018-02-03 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin. Protein Sci., 27, 2018
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3OXV
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![BU of 3oxv by Molmil](/molmil-images/mine/3oxv) | Crystal Structure of HIV-1 I50V, A71 Protease in Complex with the protease inhibitor amprenavir. | Descriptor: | ACETATE ION, GLYCEROL, HIV-1 Protease, ... | Authors: | Schiffer, C.A, Mittal, S, Bandaranayake, R.M. | Deposit date: | 2010-09-22 | Release date: | 2011-09-28 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural and thermodynamic basis of amprenavir/darunavir and atazanavir resistance in HIV-1 protease with mutations at residue 50. J.Virol., 87, 2013
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4EBQ
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4ELE
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![BU of 4ele by Molmil](/molmil-images/mine/4ele) | Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase | Descriptor: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(propan-2-yl)phthalazin-2(1H)-yl]prop-2-en -1-one, CALCIUM ION, CHLORIDE ION, ... | Authors: | Bourne, C.R, Barrow, W.W. | Deposit date: | 2012-04-10 | Release date: | 2013-02-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase. Biochim.Biophys.Acta, 1834, 2013
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6G9E
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![BU of 6g9e by Molmil](/molmil-images/mine/6g9e) | Crystal structure of immunomodulatory active chitinase from Trichuris suis - TsES1 - 6 molecules in ASU | Descriptor: | 1,2-ETHANEDIOL, Immunomodulatory active chitinase | Authors: | Malecki, P.H, Balster, K, Hartmann, S, Weiss, M.S, Heinemann, U. | Deposit date: | 2018-04-10 | Release date: | 2019-04-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | A Helminth-Derived Chitinase Structurally Similar to Mammalian Chitinase Displays Immunomodulatory Properties in Inflammatory Lung Disease. J Immunol Res, 2021, 2021
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6FVF
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![BU of 6fvf by Molmil](/molmil-images/mine/6fvf) | The Structure of CK2alpha with CCh503 bound | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 5-fluoranyl-2-methoxy-1~{H}-indole-3-carboxylate | Authors: | Brear, P, Prudent, R, Laudet, B, Filhol, O, Cochet, C, Sautel, C, Moucadel, V, Bestgen, B, Engel, M, Ettaoussi, M, Lomberget, T, Le Borgne, M, Kufareva, I, Abagyan, R, Hyvonen, M. | Deposit date: | 2018-03-02 | Release date: | 2019-06-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors. Sci Rep, 9, 2019
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6GDM
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3P6E
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6FM7
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![BU of 6fm7 by Molmil](/molmil-images/mine/6fm7) | Crystal structure of the class C beta-lactamase TRU-1 from Aeromonas enteropelogenes in complex with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,2-ETHANEDIOL, Beta-lactamase, ... | Authors: | Pozzi, C, De Luca, F, Benvenuti, M, Di Pisa, F, Docquier, J.D, Mangani, S. | Deposit date: | 2018-01-30 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.04 Å) | Cite: | Atomic-Resolution Structure of a Class C beta-Lactamase and Its Complex with Avibactam. ChemMedChem, 13, 2018
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3OXZ
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![BU of 3oxz by Molmil](/molmil-images/mine/3oxz) | Crystal structure of ABL kinase domain bound with a DFG-out inhibitor AP24534 | Descriptor: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, Tyrosine-protein kinase ABL1 | Authors: | Zhou, T, Huang, W.S, Wang, Y, Thomas, M, Keats, J, Xu, Q, Rivera, V, Shakespeare, W.C, Clackson, T, Dalgarno, D.C, Zhu, X. | Deposit date: | 2010-09-22 | Release date: | 2010-12-15 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Mechanism of the Pan-BCR-ABL Inhibitor Ponatinib (AP24534): Lessons for Overcoming Kinase Inhibitor Resistance. Chem.Biol.Drug Des., 77, 2011
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4NSI
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![BU of 4nsi by Molmil](/molmil-images/mine/4nsi) | Carboplatin binding to HEWL in 20% propanol, 20% PEG 4000 at pH5.6 | Descriptor: | CITRATE ANION, DIMETHYL SULFOXIDE, Lysozyme C, ... | Authors: | Tanley, S.W.M, Diederichs, K, Kroon-Batenburg, L.M.J, Levy, C, Schreurs, A.M.M, Helliwell, J.R. | Deposit date: | 2013-11-28 | Release date: | 2014-10-15 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Carboplatin binding to histidine. Acta Crystallogr F Struct Biol Commun, 70, 2014
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