7OJW
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![BU of 7ojw by Molmil](/molmil-images/mine/7ojw) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 93 | Descriptor: | 2-[2-(2-ethylphenoxy)ethanoyl-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]amino]-~{N}-methyl-ethanamide, Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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7OK2
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![BU of 7ok2 by Molmil](/molmil-images/mine/7ok2) | Crystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3 | Descriptor: | Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase, SULFATE ION, ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide | Authors: | Ryan, M.D, Parkes, A.L, Southey, M, Andersen, O.A, Zahn, M, Barker, J, DeJonge, B.L.M. | Deposit date: | 2021-05-17 | Release date: | 2021-10-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa . J.Med.Chem., 64, 2021
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8GZ4
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![BU of 8gz4 by Molmil](/molmil-images/mine/8gz4) | Crystal structure of MPXV phosphatase | Descriptor: | Dual specificity protein phosphatase H1, PHOSPHATE ION | Authors: | Yang, H.T, Wang, W, Huang, H.J, Ji, X.Y. | Deposit date: | 2022-09-25 | Release date: | 2023-05-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.802 Å) | Cite: | Crystal structure of monkeypox H1 phosphatase, an antiviral drug target. Protein Cell, 14, 2023
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7MU0
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![BU of 7mu0 by Molmil](/molmil-images/mine/7mu0) | MtbEttA in the ADP bound state | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Energy-dependent translational throttle protein EttA, MAGNESIUM ION | Authors: | Cui, Z, Zhang, J. | Deposit date: | 2021-05-14 | Release date: | 2022-02-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Interplay between an ATP-binding cassette F protein and the ribosome from Mycobacterium tuberculosis. Nat Commun, 13, 2022
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7BRO
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![BU of 7bro by Molmil](/molmil-images/mine/7bro) | Crystal structure of the 2019-nCoV main protease | Descriptor: | 3C-like proteinase | Authors: | Fu, L.F. | Deposit date: | 2020-03-29 | Release date: | 2020-05-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease. Nat Commun, 11, 2020
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1PYN
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![BU of 1pyn by Molmil](/molmil-images/mine/1pyn) | DUAL-SITE POTENT, SELECTIVE PROTEIN TYROSINE PHOSPHATASE 1B INHIBITOR USING A LINKED FRAGMENT STRATEGY AND A MALONATE HEAD ON THE FIRST SITE | Descriptor: | 2-(4-{2-TERT-BUTOXYCARBONYLAMINO-2-[4-(3-HYDROXY-2-METHOXYCARBONYL-PHENOXY)-BUTYLCARBAMOYL]-ETHYL}-PHENOXY)-MALONIC ACID, Protein-tyrosine phosphatase, non-receptor type 1 | Authors: | Szczepankiewicz, B.G, Liu, G, Hajduk, P.J, Abad-Zapatero, C, Zhonghua, P, Lubben, T, Trevillyan, J.M, Stashko, M, Ballaron, S.J, Liang, H. | Deposit date: | 2003-07-09 | Release date: | 2003-09-16 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and SAR of novel, potent and selective protein tyrosine phosphatase 1B inhibitors. Bioorg.Med.Chem.Lett., 13, 2003
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7BZV
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3T1F
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![BU of 3t1f by Molmil](/molmil-images/mine/3t1f) | Crystal structure of the mouse CD1d-Glc-DAG-s2 complex | Descriptor: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Girardi, E, Zajonc, D.M. | Deposit date: | 2011-07-21 | Release date: | 2011-09-21 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Invariant natural killer T cells recognize glycolipids from pathogenic Gram-positive bacteria. Nat.Immunol., 12, 2011
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4YHF
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![BU of 4yhf by Molmil](/molmil-images/mine/4yhf) | Bruton's tyrosine kinase in complex with a t-butyl cyanoacrylamide inhibitor | Descriptor: | (2S)-2-({(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}carbonyl)-4,4-dimethylpentanenitrile, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Paavilainen, V.O, McFarland, J.M, Taunton, J. | Deposit date: | 2015-02-27 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Prolonged and tunable residence time using reversible covalent kinase inhibitors. Nat.Chem.Biol., 11, 2015
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5JWC
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![BU of 5jwc by Molmil](/molmil-images/mine/5jwc) | Structure of NDH2 from plasmodium falciparum in complex with RYL-552 | Descriptor: | 5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one, FLAVIN-ADENINE DINUCLEOTIDE, FRAGMENT OF TRITON X-100, ... | Authors: | Yu, Y. | Deposit date: | 2016-05-12 | Release date: | 2017-03-22 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Target Elucidation by Cocrystal Structures of NADH-Ubiquinone Oxidoreductase of Plasmodium falciparum (PfNDH2) with Small Molecule To Eliminate Drug-Resistant Malaria J. Med. Chem., 60, 2017
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5YYL
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![BU of 5yyl by Molmil](/molmil-images/mine/5yyl) | Structure of Major Royal Jelly Protein 1 Oligomer | Descriptor: | (3beta,14beta,17alpha)-ergosta-5,24(28)-dien-3-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Tian, W, Chen, Z. | Deposit date: | 2017-12-10 | Release date: | 2018-08-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Architecture of the native major royal jelly protein 1 oligomer. Nat Commun, 9, 2018
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6WHO
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![BU of 6who by Molmil](/molmil-images/mine/6who) | Histone deacetylases complex with peptide macrocycles | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | Deposit date: | 2020-04-08 | Release date: | 2021-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WHN
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![BU of 6whn by Molmil](/molmil-images/mine/6whn) | Histone deacetylases complex with peptide macrocycles | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, DI(HYDROXYETHYL)ETHER, Histone deacetylase 2, ... | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | Deposit date: | 2020-04-08 | Release date: | 2021-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WSJ
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6WHQ
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![BU of 6whq by Molmil](/molmil-images/mine/6whq) | Histone deacetylases complex with peptide macrocycles | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, SODIUM ION, ... | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | Deposit date: | 2020-04-08 | Release date: | 2021-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WHZ
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![BU of 6whz by Molmil](/molmil-images/mine/6whz) | Histone deacetylases complex with peptide macrocycles | Descriptor: | Histone deacetylase 2, SODIUM ION, TETRAETHYLENE GLYCOL, ... | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | Deposit date: | 2020-04-08 | Release date: | 2021-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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6WI3
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![BU of 6wi3 by Molmil](/molmil-images/mine/6wi3) | Histone deacetylases complex with peptide macrocycles | Descriptor: | (SHA)W(DTH)DN(DSN)(DME)(DAS)K peptide macrocycle, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, Histone deacetylase 2, ... | Authors: | Bera, A.K, Hosseinzadeh, P, Watson, P, Baker, D. | Deposit date: | 2020-04-08 | Release date: | 2021-04-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites. Nat Commun, 12, 2021
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3LRC
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![BU of 3lrc by Molmil](/molmil-images/mine/3lrc) | Structure of E. coli AdiC (P1) | Descriptor: | Arginine/agmatine antiporter | Authors: | Gao, X, Lu, F, Zhou, L, Shi, Y. | Deposit date: | 2010-02-11 | Release date: | 2010-02-23 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (4.004 Å) | Cite: | Structure and mechanism of an amino acid antiporter Science, 324, 2009
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6XBF
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![BU of 6xbf by Molmil](/molmil-images/mine/6xbf) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1G | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1G | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XBE
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![BU of 6xbe by Molmil](/molmil-images/mine/6xbe) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F | Descriptor: | BlaNDM-4_1_JQ348841, ZINC ION, macrocycle inhibitor NDM1i-1F | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-05 | Release date: | 2021-03-31 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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6XCI
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![BU of 6xci by Molmil](/molmil-images/mine/6xci) | Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-3D | Descriptor: | ACETATE ION, BlaNDM-4_1_JQ348841, CADMIUM ION, ... | Authors: | Worrall, L.J, Sun, T, Mulligan, V.K, Strynadka, N.C.J. | Deposit date: | 2020-06-08 | Release date: | 2021-03-31 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Computationally designed peptide macrocycle inhibitors of New Delhi metallo-beta-lactamase 1. Proc.Natl.Acad.Sci.USA, 118, 2021
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7SFR
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![BU of 7sfr by Molmil](/molmil-images/mine/7sfr) | Unmethylated Mtb Ribosome 50S with SEQ-9 | Descriptor: | 16S rRNA, 23S rRNA, 30S ribosomal protein S10, ... | Authors: | Xing, Z, Cui, Z, Zhang, J, TB Structural Genomics Consortium (TBSGC) | Deposit date: | 2021-10-04 | Release date: | 2022-10-12 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Discovery of natural-product-derived sequanamycins as potent oral anti-tuberculosis agents. Cell, 186, 2023
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6LNA
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![BU of 6lna by Molmil](/molmil-images/mine/6lna) | YdiU complex with AMPNPP and Mn2+ | Descriptor: | CALCIUM ION, MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ... | Authors: | Li, B, Yang, Y, Ma, Y. | Deposit date: | 2019-12-28 | Release date: | 2020-12-30 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.701 Å) | Cite: | The YdiU Domain Modulates Bacterial Stress Signaling through Mn 2+ -Dependent UMPylation. Cell Rep, 32, 2020
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8CTO
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8CUN
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![BU of 8cun by Molmil](/molmil-images/mine/8cun) | |