3MSS
 
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7LZA
 | | Activated form of VanR from S. coelicolor | | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, Putative two-component system response regulator | | Authors: | Maciunas, L.J, Loll, P.J. | | Deposit date: | 2021-03-09 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structures of full-length VanR from Streptomyces coelicolor in both the inactive and activated states.
Acta Crystallogr D Struct Biol, 77, 2021
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7LZ9
 | | Inactive form of VanR from S. coelicolor | | Descriptor: | MAGNESIUM ION, Putative two-component system response regulator | | Authors: | Maciunas, L.J, Loll, P.J. | | Deposit date: | 2021-03-09 | | Release date: | 2021-07-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structures of full-length VanR from Streptomyces coelicolor in both the inactive and activated states.
Acta Crystallogr D Struct Biol, 77, 2021
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6FP4
 | | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,8-Naphthyridine-2-carboxylic acid | | Descriptor: | (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid, 1,8-naphthyridine-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F. | | Deposit date: | 2018-02-09 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
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7LA7
 | | O6 variable lymphocyte receptor ectodomain | | Descriptor: | PHOSPHATE ION, variable lymphocyte receptor O6 | | Authors: | Bernard, S.M, Wilson, I.A. | | Deposit date: | 2021-01-06 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.55100727 Å) | | Cite: | Novel lamprey antibody recognizes terminal sulfated galactose epitopes on mammalian glycoproteins.
Commun Biol, 4, 2021
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7LA8
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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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3M8Z
 | | Phosphopentomutase from Bacillus cereus bound with ribose-5-phosphate | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-O-phosphono-alpha-D-ribofuranose, ACETATE ION, ... | | Authors: | Panosian, T.D, Nannemann, D.P, Watkins, G, Wadzinski, B, Bachmann, B.O, Iverson, T.M. | | Deposit date: | 2010-03-19 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bacillus cereus Phosphopentomutase Is an Alkaline Phosphatase Family Member That Exhibits an Altered Entry Point into the Catalytic Cycle.
J.Biol.Chem., 286, 2011
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6FQN
 | | Carbamylated T. californica acetylcholineterase bound to uncharged hybrid reactivator 2 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol, ... | | Authors: | De la Mora, E, Santoni, G, de Souza, J, Sussman, J, Silman, I, Baati, R, Weik, M, Nachon, F. | | Deposit date: | 2018-02-14 | | Release date: | 2018-08-29 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.30002666 Å) | | Cite: | Structure-Based Optimization of Nonquaternary Reactivators of Acetylcholinesterase Inhibited by Organophosphorus Nerve Agents.
J. Med. Chem., 61, 2018
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6FVG
 | | The Structure of CK2alpha with CCh507 bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Casein kinase II subunit alpha, [1-[2-(phenylsulfonylamino)ethyl]piperidin-4-yl]methyl 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 (1.6 Å) | | Cite: | Discovery of holoenzyme-disrupting chemicals as substrate-selective CK2 inhibitors.
Sci Rep, 9, 2019
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3MAF
 | | Crystal structure of StSPL (asymmetric form) | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, sphingosine-1-phosphate lyase | | Authors: | Bourquin, F, Grutter, M.G, Capitani, G. | | Deposit date: | 2010-03-23 | | Release date: | 2010-08-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.971 Å) | | Cite: | Structure and Function of Sphingosine-1-Phosphate Lyase, a Key Enzyme of Sphingolipid Metabolism.
Structure, 18, 2010
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6CBM
 | | x-ray structure of NeoB from streptomyces fradiae in complex with PLP and neomycin (as the external aldimine) at pH 9 | | 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, CHLORIDE ION, ... | | 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 (1.65 Å) | | Cite: | The three-dimensional structure of NeoB: An aminotransferase involved in the biosynthesis of neomycin.
Protein Sci., 27, 2018
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3NF6
 | | Structural basis for a new mechanism of inhibition of HIV integrase identified by fragment screening and structure based design | | Descriptor: | 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | | Authors: | Peat, T.S, Newman, J, Deadman, J.J, Rhodes, D. | | Deposit date: | 2010-06-09 | | Release date: | 2011-04-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for a new mechanism of inhibition of HIV-1 integrase identified by fragment screening and structure-based design
ANTIVIR.CHEM.CHEMOTHER., 21, 2011
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6FTZ
 | | COMPLEMENT FACTOR D COMPLEXED WITH COMPOUND 6 | | Descriptor: | Complement factor D, ~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide | | Authors: | Ostermann, N. | | Deposit date: | 2018-02-26 | | Release date: | 2018-06-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.67 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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4MYO
 | | Crystal structure of streptogramin group A antibiotic acetyltransferase VatA from Staphylococcus aureus | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, SULFATE ION, ... | | Authors: | Stogios, P.J, Minasov, G, Dong, A, Evdokimova, E, Yim, V, Krishnamoorthy, M, Di Leo, R, Courvalin, P, Savchenko, A, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-09-27 | | Release date: | 2013-10-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.696 Å) | | Cite: | Potential for Reduction of Streptogramin A Resistance Revealed by Structural Analysis of Acetyltransferase VatA.
Antimicrob.Agents Chemother., 58, 2014
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6FUH
 | | Complement factor D in complex with the inhibitor (4-((3-(aminomethyl)phenyl)amino)quinazolin-2-yl)-L-valine | | Descriptor: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic 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 (1.37 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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6CN5
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3NLD
 | | Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Ji, H, Delker, S.L, Li, H, Martasek, P, Roman, L, Poulos, T.L, Silverman, R.B. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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3NLH
 | | Structure of endothelial nitric oxide synthase heme domain N368D mutant complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-yl}methyl}-4-methylpyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3S,4S)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | | Authors: | Delker, S.L, Li, H, Poulos, T.L. | | Deposit date: | 2010-06-21 | | Release date: | 2010-11-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Exploration of the Active Site of Neuronal Nitric Oxide Synthase by the Design and Synthesis of Pyrrolidinomethyl 2-Aminopyridine Derivatives.
J.Med.Chem., 53, 2010
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6FO6
 | | CryoEM structure of bovine cytochrome bc1 in complex with the anti-malarial inhibitor SCR0911 | | Descriptor: | 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]quinolin-4-ol, Cytochrome b, Cytochrome b-c1 complex subunit 1, ... | | 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: | 2018-02-06 | | Release date: | 2018-02-28 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | X-ray and cryo-EM structures of inhibitor-bound cytochromebc1complexes for structure-based drug discovery.
IUCrJ, 5, 2018
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7LWD
 | | Cryo-EM structure of the wild-type human serotonin transporter complexed with vilazodone, imipramine and 15B8 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE, 5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide, ... | | Authors: | Yang, D, Kalenderoglou, I.E, Gouaux, E, Coleman, J.A, Loland, C.J. | | Deposit date: | 2021-03-01 | | Release date: | 2021-08-11 | | Last modified: | 2021-09-01 | | Method: | ELECTRON MICROSCOPY (3.65 Å) | | Cite: | The antidepressant drug vilazodone is an allosteric inhibitor of the serotonin transporter.
Nat Commun, 12, 2021
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6CSS
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6G97
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4CLJ
 | | Structure of L1196M Mutant Human Anaplastic Lymphoma Kinase in Complex with PF-06463922 ((10R)-7-amino-12-fluoro-2,10,16-trimethyl- 15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11) benzoxadiazacyclotetradecine-3-carbonitrile). | | Descriptor: | (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile, ALK TYROSINE KINASE RECEPTOR | | Authors: | McTigue, M.A, Deng, Y.L, Liu, W, Brooun, A, Stewart, A.E. | | Deposit date: | 2014-01-14 | | Release date: | 2014-05-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Discovery of (10R)-7-Amino-12-Fluoro-2,10,16-Trimethyl-15-Oxo-10,15,16,17-Tetrahydro-2H-8,4-(Metheno)Pyrazolo[4,3-H][2,5,11]Benzoxadiazacyclotetradecine-3-Carbonitrile (Pf-06463922), a Macrocyclic Inhibitor of Alk/Ros1 with Pre-Clinical Brain Exposure and Broad Spectrum Potency Against Alk-Resistant Mutations.
J.Med.Chem., 57, 2014
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6G9H
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