8QKK
 
 | | Cryo-EM structure of MmpL3 from Mycobacterium smegmatis reconstituted into peptidiscs | | Descriptor: | Trehalose monomycolate exporter MmpL3 | | Authors: | Couston, J, Guo, Z, Wang, K, Gourdon, P.E, Blaise, M. | | Deposit date: | 2023-09-15 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-13 | | Method: | ELECTRON MICROSCOPY (3.23 Å) | | Cite: | Cryo-EM structure of the trehalose monomycolate transporter, MmpL3, reconstituted into peptidiscs.
Curr Res Struct Biol, 6, 2023
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5X8F
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5X8G
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7VYV
 | | Cryo-EM structure of Depo32, a Klebsiella phage depolymerase targets the K2 serotype K. pneumoniae | | Descriptor: | Depolymerase | | Authors: | Cai, R, Ren, Z, Zhao, R, Wang, X, Guo, Z, Du, R, Han, W, Ru, H, Gu, J. | | Deposit date: | 2021-11-15 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.32 Å) | | Cite: | Depo32, a depolymerase of Klebsiella phage, efficiently controls infection caused by Klebsiella pneumoniae with K2 serotype CPS
To Be Published
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7VZ3
 | | Cryo-EM structure of Depo32, a Klebsiella phage depolymerase targets the K2 serotype K. pneumoniae | | Descriptor: | Depolymerase | | Authors: | Cai, R, Ren, Z, Zhao, R, Wang, X, Guo, Z, Du, R, Han, W, Ru, H, Gu, J. | | Deposit date: | 2021-11-15 | | Release date: | 2023-08-30 | | Method: | ELECTRON MICROSCOPY (2.46 Å) | | Cite: | Depo32, a depolymerase of Klebsiella phage, efficiently controls infection caused by Klebsiella pneumoniae with K2 serotype CPS
To Be Published
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3EWJ
 | | Crystal structure of catalytic domain of TACE with carboxylate inhibitor | | Descriptor: | (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid, ADAM 17, N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide, ... | | Authors: | Orth, P. | | Deposit date: | 2008-10-15 | | Release date: | 2008-11-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of novel spirocyclopropyl hydroxamate and carboxylate compounds as TACE inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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6IZQ
 | | PRMT4 bound with a bicyclic compound | | Descriptor: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1 | | Authors: | Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K. | | Deposit date: | 2018-12-20 | | Release date: | 2019-12-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.449 Å) | | Cite: | Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia.
J.Med.Chem., 62, 2019
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5G5J
 | | Crystal structure of human CYP3A4 bound to metformin | | Descriptor: | CYTOCHROME P450 3A4, Metformin, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Sevrioukova, I. | | Deposit date: | 2016-05-25 | | Release date: | 2017-06-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Heme Binding Biguanides Target Cytochrome P450-Dependent Cancer Cell Mitochondria.
Cell Chem Biol, 24, 2017
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4WA2
 | | The crystal structure of hemagglutinin from a H3N8 influenza virus isolated from New England harbor seals in complex with 3'SLN | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J. | | Deposit date: | 2014-08-28 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
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4WA1
 | | The crystal structure of hemagglutinin from a H3N8 influenza virus isolated from New England harbor seals | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin, ... | | Authors: | Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J. | | Deposit date: | 2014-08-28 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
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4WA3
 | | The crystal structure of neuraminidase from a H3N8 influenza virus isolated from New England harbor seals | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, NICKEL (II) ION, ... | | Authors: | Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J. | | Deposit date: | 2014-08-28 | | Release date: | 2015-01-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
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4WA5
 | | The crystal structure of neuraminidase from a H3N8 influenza virus isolated from New England harbor seals in complex with zanamivir | | Descriptor: | CALCIUM ION, Neuraminidase, ZANAMIVIR, ... | | Authors: | Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J. | | Deposit date: | 2014-08-28 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
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4WA4
 | | The crystal structure of neuraminidase from a H3N8 influenza virus isolated from New England harbor seals in complex with oseltamivir carboxylate | | Descriptor: | (3R,4R,5S)-4-(acetylamino)-5-amino-3-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid, CALCIUM ION, Neuraminidase, ... | | Authors: | Yang, H, Villanueva, J.M, Gubareva, L.V, Stevens, J. | | Deposit date: | 2014-08-28 | | Release date: | 2015-01-14 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural and Functional Analysis of Surface Proteins from an A(H3N8) Influenza Virus Isolated from New England Harbor Seals.
J.Virol., 89, 2015
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7FAJ
 | | CARM1 bound with compound 43 | | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Authors: | Cao, D.Y, Li, J, Xiong, B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2450726 Å) | | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.
J.Med.Chem., 64, 2021
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7FAI
 | | CARM1 bound with compound 9 | | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | | Authors: | Cao, D.Y, Li, J, Xiong, B. | | Deposit date: | 2021-07-06 | | Release date: | 2021-11-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09749269 Å) | | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy.
J.Med.Chem., 64, 2021
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5PGU
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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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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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5PGV
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-YL]ETHAN-1-ONE | | Descriptor: | 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-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 (2.35 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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5PGW
 | | CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE | | Descriptor: | 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-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 (2.37 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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4U1T
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2O8M
 | | Crystal structure of the S139A mutant of Hepatitis C Virus NS3/4A protease | | Descriptor: | Protease, SODIUM ION, ZINC ION | | Authors: | Fischmann, T.O, Prongay, A.J, Madison, V.M, Yao, N. | | Deposit date: | 2006-12-12 | | Release date: | 2007-10-09 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization
J.Med.Chem., 50, 2007
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5L18
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5L17
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