5NWP
 
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5O08
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with Dephospho-coenzyme A | | Descriptor: | 1,2-ETHANEDIOL, DEPHOSPHO COENZYME A, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.552 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0D
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Phenoxymandelic acid (Fragment 4) | | Descriptor: | (2~{S})-2-oxidanyl-2-(3-phenoxyphenyl)ethanoic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.539 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5NX2
 | | Crystal structure of thermostabilised full-length GLP-1R in complex with a truncated peptide agonist at 3.7 A resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Glucagon-like peptide 1 receptor, ... | | Authors: | Rappas, M, Jazayeri, A, Brown, A.J.H, Kean, J, Errey, J.C, Robertson, N, Fiez-Vandal, C, Andrews, S.P, Congreve, M, Bortolato, A, Mason, J.S, Baig, A.H, Teobald, I, Dore, A.S, Weir, M, Cooke, R.M, Marshall, F.H. | | Deposit date: | 2017-05-09 | | Release date: | 2017-06-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | Crystal structure of the GLP-1 receptor bound to a peptide agonist.
Nature, 546, 2017
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5QIN
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5PGX
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5PGY
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336) | | Descriptor: | 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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5QIM
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5O4Y
 | | Structure of human PD-L1 in complex with inhibitor | | Descriptor: | PHE-MAA-ASN-PRO-HIS-LEU-SER-TRP-SER-TRP-9KK-9KK-ARG-CCS-GLY-NH2, Programmed cell death 1 ligand 1 | | Authors: | Magiera, K, Grudnik, P, Dubin, G, Holak, T.A. | | Deposit date: | 2017-05-31 | | Release date: | 2017-09-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bioactive Macrocyclic Inhibitors of the PD-1/PD-L1 Immune Checkpoint.
Angew. Chem. Int. Ed. Engl., 56, 2017
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5OBI
 | | PCE reductive dehalogenase from S. multivorans with 5-METHOXYBENZIMIDAZOLYL-NORCOBAMIDE cofactor | | Descriptor: | 5-Methoxybenzimidazolyl-norcobamide, BENZAMIDINE, GLYCEROL, ... | | Authors: | Keller, S, Kunze, C, Bommer, M, Paetz, C, Menezes, R.C, Svatos, A, Dobbek, H, Schubert, T. | | Deposit date: | 2017-06-27 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Selective Utilization of Benzimidazolyl-Norcobamides as Cofactors by the Tetrachloroethene Reductive Dehalogenase of Sulfurospirillum multivorans.
J. Bacteriol., 200, 2018
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5OGR
 | | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | | Deposit date: | 2017-07-13 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
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5O0U
 | | Crystal structure of tarantula venom peptide Protoxin-II | | Descriptor: | 1,2-ETHANEDIOL, Beta/omega-theraphotoxin-Tp2a, CHLORIDE ION | | Authors: | Tabor, A, McCarthy, S, Reyes, F.E. | | Deposit date: | 2017-05-17 | | Release date: | 2017-09-13 | | Last modified: | 2019-03-27 | | Method: | X-RAY DIFFRACTION (0.99 Å) | | Cite: | The Role of Disulfide Bond Replacements in Analogues of the Tarantula Toxin ProTx-II and Their Effects on Inhibition of the Voltage-Gated Sodium Ion Channel Nav1.7.
J.Am.Chem.Soc., 139, 2017
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5OAI
 | | Structure of MDM2 with low molecular weight inhibitor | | Descriptor: | 3-[(1~{R})-2-(~{tert}-butylamino)-1-[methanoyl-[[3,4,5-tris(fluoranyl)phenyl]methyl]amino]-2-oxidanylidene-ethyl]-6-chloranyl-1~{H}-indole-2-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | | Authors: | Twarda-Clapa, A, Neochoritis, C.G, Grudnik, P, Dubin, G, Domling, A, Holak, T.A. | | Deposit date: | 2017-06-22 | | Release date: | 2019-02-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A fluorinated indole-based MDM2 antagonist selectively inhibits the growth of p53wtosteosarcoma cells.
Febs J., 286, 2019
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5O06
 | | Crystal structure of APO form of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus | | Descriptor: | 1,2-ETHANEDIOL, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.547 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0B
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 3-Bromo-1H-indazole-5-carboxylic acid (Fragment 2) | | Descriptor: | 3-bromanyl-1~{H}-indazole-5-carboxylic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.735 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5O0H
 | | Crystal structure of Phosphopantetheine adenylyltransferase from Mycobacterium abcessus in complex with 2-(4-Chloro-3-nitrobenzoyl)benzoic acid (Fragment 6) | | Descriptor: | 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid, Phosphopantetheine adenylyltransferase | | Authors: | Thomas, S.E, Kim, S.Y, Mendes, V, Blaszczyk, M, Blundell, T.L. | | Deposit date: | 2017-05-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Structural Biology and the Design of New Therapeutics: From HIV and Cancer to Mycobacterial Infections: A Paper Dedicated to John Kendrew.
J. Mol. Biol., 429, 2017
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5QII
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(3-(1-(4-CHLOROPHENYL)CYCLOPROPYL) -[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8-YL)PROPAN-2-OL | | Descriptor: | 2-{3-[1-(4-chlorophenyl)cyclopropyl][1,2,4]triazolo[4,3-a]pyridin-8-yl}propan-2-ol, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Sheriff, S. | | Deposit date: | 2018-07-03 | | Release date: | 2018-12-19 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Discovery of Clinical Candidate BMS-823778 as an Inhibitor of Human 11 beta-Hydroxysteroid Dehydrogenase Type 1 (11 beta-HSD-1).
ACS Med Chem Lett, 9, 2018
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5QIL
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5PGZ
 | | CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336) | | Descriptor: | 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-02-06 | | Release date: | 2017-11-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor.
J. Med. Chem., 60, 2017
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5NEE
 | | Crystal structure of human carbonic anhydrase II in complex with the inhibitor 5-[2-(morpholine-4-carbonyl)1,3-oxazol-5-yl)]thiophene-2-sulfonammide | | Descriptor: | 5-(2-morpholin-4-ylcarbonyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Ferraroni, M, Supuran, C.T, Krasavin, M. | | Deposit date: | 2017-03-10 | | Release date: | 2017-12-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 1,3-Oxazole-based selective picomolar inhibitors of cytosolic human carbonic anhydrase II alleviate ocular hypertension in rabbits: Potency is supported by X-ray crystallography of two leads.
Bioorg. Med. Chem., 25, 2017
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5NAP
 | | Torpedo californica acetylcholinesterase in complex with a non-chiral donepezil-like inhibitor 17 | | Descriptor: | (2~{E})-5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methylidene]-3~{H}-inden-1-one, Acetylcholinesterase, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Caliandro, R, Pesaresi, A, Lamba, D. | | Deposit date: | 2017-02-28 | | Release date: | 2018-05-02 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Kinetic and structural studies on the interactions of Torpedo californica acetylcholinesterase with two donepezil-like rigid analogues.
J Enzyme Inhib Med Chem, 33, 2018
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5NG0
 | | Structure of RIP2K(L294F) with bound AMPPCP | | Descriptor: | COBALT (II) ION, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | Authors: | Pellegrini, E, Cusack, S. | | Deposit date: | 2017-03-16 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
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5NG3
 | | Structure of inactive kinase RIP2K(K47R) | | Descriptor: | Receptor-interacting serine/threonine-protein kinase 2, SULFATE ION | | Authors: | Pellegrini, E, Cusack, S. | | Deposit date: | 2017-03-16 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structures of the inactive and active states of RIP2 kinase inform on the mechanism of activation.
PLoS ONE, 12, 2017
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5NGB
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5NIB
 | | Ligand complex of RORg LBD | | Descriptor: | DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, SODIUM ION, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2017-03-23 | | Release date: | 2018-08-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Potent and Orally Bioavailable Inverse Agonists of ROR gamma t Resulting from Structure-Based Design.
J. Med. Chem., 61, 2018
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