5OXS
 
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5ORB
 | | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 30 | | Descriptor: | 1,2-ETHANEDIOL, 2-(4-methoxyphenyl)sulfanyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)ethanamide, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.103 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 2017
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5PGU
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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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5OK6
 | | Ubiquitin specific protease 11 USP11 - peptide F complex | | Descriptor: | 1,2-ETHANEDIOL, ALA-GLU-GLY-GLU-PHE-TYR-LYS-LEU-LYS-ILE-ARG-THR-PRO-AAR, GLYCEROL, ... | | Authors: | Spiliotopoulos, A, Dreveny, I. | | Deposit date: | 2017-07-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of peptide ligands targeting a specific ubiquitin-like domain-binding site in the deubiquitinase USP11.
J.Biol.Chem., 294, 2019
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5NV3
 | | Structure of Rubisco from Rhodobacter sphaeroides in complex with CABP | | Descriptor: | 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, Ribulose bisphosphate carboxylase large chain, ... | | Authors: | Bracher, A, Milicic, G, Ciniawsky, S, Wendler, P, Hayer-Hartl, M, Hartl, F.U. | | Deposit date: | 2017-05-03 | | Release date: | 2017-07-26 | | Last modified: | 2017-09-20 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Mechanism of Enzyme Repair by the AAA(+) Chaperone Rubisco Activase.
Mol. Cell, 67, 2017
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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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5QIJ
 | | CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE 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 (2.65 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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5OR9
 | | Crystal Structure of BAZ2B bromodomain in complex with 1-methyl-cyclopentapyrazole compound 13 | | Descriptor: | (2~{S})-1-(4-fluorophenyl)sulfonyl-~{N}-(2-methyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B | | Authors: | Lolli, G, Vedove, A.D, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 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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4U6R
 | | Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide, ... | | Authors: | Mohr, C. | | Deposit date: | 2014-07-29 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
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5OXR
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4U79
 | | Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor. | | Descriptor: | Mitogen-activated protein kinase 10, N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide | | Authors: | Mohr, C. | | Deposit date: | 2014-07-30 | | Release date: | 2014-10-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Unfolded Protein Response in Cancer: IRE1 alpha Inhibition by Selective Kinase Ligands Does Not Impair Tumor Cell Viability.
Acs Med.Chem.Lett., 6, 2015
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5OR8
 | | Crystal Structure of BAZ2A bromodomain in complex with 1,3-dimethyl-benzimidazolone compound 1 | | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[(4-fluorophenyl)methyl]-1,3,6-trimethyl-2-oxidanylidene-benzimidazole-5-sulfonamide | | Authors: | Lolli, G, Dalle Vedove, A, Marchand, J.-R, Caflisch, A. | | Deposit date: | 2017-08-15 | | Release date: | 2017-09-13 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored Ligand Docking.
J Chem Inf Model, 57, 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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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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4X6P
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6V3W
 | | Human Poly(ADP-Ribose) Polymerase 12, Catalytic fragment with four point mutations in complex with RBN-2397 | | Descriptor: | 5-{[(2S)-1-(3-oxo-3-{4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propoxy)propan-2-yl]amino}-4-(trifluoromethyl)pyridazin-3(2H)-one, CHLORIDE ION, Protein mono-ADP-ribosyltransferase PARP12 | | Authors: | Swinger, K.K, Gozgit, J.M, Vasbinder, M.M, Wigle, T.J, Kuntz, K.W. | | Deposit date: | 2019-11-26 | | Release date: | 2020-12-16 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | PARP7 negatively regulates the type I interferon response in cancer cells and its inhibition triggers antitumor immunity.
Cancer Cell, 39, 2021
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4X6O
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7TI6
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7T75
 | | HIV-1 Envelope ApexGT2 in complex with RM20A3 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT2 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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7T74
 | | HIV-1 Envelope ApexGT2 in complex with PCT64.35S Fab and RM20A3 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT2 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.35 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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7T76
 | | HIV-1 Envelope ApexGT3 in complex with PG9.iGL Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT3 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (4.43 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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7T77
 | | HIV-1 Envelope ApexGT3.N130 in complex with PG9 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIV Envelope ApexGT3.N130 gp120, ... | | Authors: | Berndsen, Z.T, Ward, A.B. | | Deposit date: | 2021-12-14 | | Release date: | 2022-09-28 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (4.75 Å) | | Cite: | Human immunoglobulin repertoire analysis guides design of vaccine priming immunogens targeting HIV V2-apex broadly neutralizing antibody precursors.
Immunity, 55, 2022
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