7F74
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![BU of 7f74 by Molmil](/molmil-images/mine/7f74) | Rv3094c in complex with FMN. | Descriptor: | FLAVIN MONONUCLEOTIDE, Rv3094c | Authors: | Wang, Z.X, Ouyang, S.Y. | Deposit date: | 2021-06-27 | Release date: | 2022-06-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Omics analysis of Mycobacterium tuberculosis isolates uncovers Rv3094c, an ethionamide metabolism-associated gene. Commun Biol, 6, 2023
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7F72
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![BU of 7f72 by Molmil](/molmil-images/mine/7f72) | Rv3094c in complex with FAD and ETH. | Descriptor: | 2-ethylpyridine-4-carboximidothioic acid, FLAVIN MONONUCLEOTIDE, Rv3094c | Authors: | Wang, Z.X, Ouyang, S.Y. | Deposit date: | 2021-06-27 | Release date: | 2022-07-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Omics analysis of Mycobacterium tuberculosis isolates uncovers Rv3094c, an ethionamide metabolism-associated gene. Commun Biol, 6, 2023
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5UOO
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![BU of 5uoo by Molmil](/molmil-images/mine/5uoo) | BRD4 bromodomain 2 in complex with CD161 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2017-02-01 | Release date: | 2017-05-17 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor. J. Med. Chem., 60, 2017
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4MNG
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![BU of 4mng by Molmil](/molmil-images/mine/4mng) | Structure of the DP10.7 TCR with CD1d-sulfatide | Descriptor: | (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-2-microglobulin, ... | Authors: | Luoma, A.M, Adams, E.J. | Deposit date: | 2013-09-10 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3.0058 Å) | Cite: | Crystal Structure of V delta 1 T Cell Receptor in Complex with CD1d-Sulfatide Shows MHC-like Recognition of a Self-Lipid by Human gamma delta T Cells. Immunity, 39, 2013
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4MQ7
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![BU of 4mq7 by Molmil](/molmil-images/mine/4mq7) | Structure of human CD1d-sulfatide | Descriptor: | (15Z)-N-((1S,2R,3E)-2-HYDROXY-1-{[(3-O-SULFO-BETA-D-GALACTOPYRANOSYL)OXY]METHYL}HEPTADEC-3-ENYL)TETRACOS-15-ENAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d, ... | Authors: | Luoma, A.M, Adams, E.J. | Deposit date: | 2013-09-15 | Release date: | 2013-12-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.6032 Å) | Cite: | Crystal Structure of V delta 1 T Cell Receptor in Complex with CD1d-Sulfatide Shows MHC-like Recognition of a Self-Lipid by Human gamma delta T Cells. Immunity, 39, 2013
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4MNH
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![BU of 4mnh by Molmil](/molmil-images/mine/4mnh) | Structure of the DP10.7 TCR | Descriptor: | Human nkt tcr alpha chain, T-cell receptor gamma chain V region PT-gamma-1/2, Human nkt tcr beta chain | Authors: | Luoma, A.M, Adams, E.J. | Deposit date: | 2013-09-10 | Release date: | 2013-12-18 | Last modified: | 2017-06-14 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Crystal Structure of V delta 1 T Cell Receptor in Complex with CD1d-Sulfatide Shows MHC-like Recognition of a Self-Lipid by Human gamma delta T Cells. Immunity, 39, 2013
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6C7Q
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![BU of 6c7q by Molmil](/molmil-images/mine/6c7q) | BRD4 BD2 in complex with compound CE277 | Descriptor: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-01-23 | Release date: | 2018-08-01 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J. Med. Chem., 61, 2018
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6C7R
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![BU of 6c7r by Molmil](/molmil-images/mine/6c7r) | BRD4 BD1 in complex with compound CF53 | Descriptor: | Bromodomain-containing protein 4, N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-01-23 | Release date: | 2018-08-01 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor. J. Med. Chem., 61, 2018
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8J1X
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![BU of 8j1x by Molmil](/molmil-images/mine/8j1x) | |
8J1W
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![BU of 8j1w by Molmil](/molmil-images/mine/8j1w) | |
7SSA
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![BU of 7ssa by Molmil](/molmil-images/mine/7ssa) | Cryo-EM structure of pioneer factor Cbf1 bound to the nucleosome | Descriptor: | Centromere-binding protein 1, DNA (137-MER), Histone H2A.1, ... | Authors: | Eek, P, Tan, S. | Deposit date: | 2021-11-10 | Release date: | 2023-04-05 | Last modified: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Basic helix-loop-helix pioneer factors interact with the histone octamer to invade nucleosomes and generate nucleosome-depleted regions. Mol.Cell, 83, 2023
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8Y33
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![BU of 8y33 by Molmil](/molmil-images/mine/8y33) | A near-infrared fluorescent protein of de novo backbone design | Descriptor: | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, near-infrared fluorescent protein | Authors: | Hu, X, Xu, Y. | Deposit date: | 2024-01-28 | Release date: | 2024-02-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Using Protein Design and Directed Evolution to Monomerize a Bright Near-Infrared Fluorescent Protein. Acs Synth Biol, 13, 2024
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6IYO
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![BU of 6iyo by Molmil](/molmil-images/mine/6iyo) | |
6J0U
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![BU of 6j0u by Molmil](/molmil-images/mine/6j0u) | |
6IYT
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6IYR
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![BU of 6iyr by Molmil](/molmil-images/mine/6iyr) | |
4Z93
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![BU of 4z93 by Molmil](/molmil-images/mine/4z93) | BRD4 bromodomain 2 in complex with gamma-carboline-containing compound, number 18. | Descriptor: | 1,2-ETHANEDIOL, 1-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-5H-pyrido[4,3-b]indole, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2015-04-09 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Structure-Based Design of gamma-Carboline Analogues as Potent and Specific BET Bromodomain Inhibitors. J.Med.Chem., 58, 2015
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5TRF
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![BU of 5trf by Molmil](/molmil-images/mine/5trf) | MDM2 in complex with SAR405838 | Descriptor: | (2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-N-(trans-4-hydroxycyclohexyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2, GLYCEROL, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2016-10-26 | Release date: | 2016-11-09 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | SAR405838: an optimized inhibitor of MDM2-p53 interaction that induces complete and durable tumor regression. Cancer Res., 74, 2014
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6DL2
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![BU of 6dl2 by Molmil](/molmil-images/mine/6dl2) | BRD4 bromodomain 1 in complex with HYB157 | Descriptor: | 1,2-ETHANEDIOL, 3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine, Bromodomain-containing protein 4 | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2018-05-31 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Discovery of QCA570 as an Exceptionally Potent and Efficacious Proteolysis Targeting Chimera (PROTAC) Degrader of the Bromodomain and Extra-Terminal (BET) Proteins Capable of Inducing Complete and Durable Tumor Regression. J. Med. Chem., 61, 2018
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3DPC
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![BU of 3dpc by Molmil](/molmil-images/mine/3dpc) | |
3SPF
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![BU of 3spf by Molmil](/molmil-images/mine/3spf) | Crystal Structure of Bcl-xL bound to BM501 | Descriptor: | 4-(4-chlorophenyl)-1-[(3S)-3,4-dihydroxybutyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-phenyl-1H-pyrrole-2-carboxamide, Bcl-2-like protein 1, GLYCEROL | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2011-07-01 | Release date: | 2012-06-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Design of Bcl-2 and Bcl-xL Inhibitors with Subnanomolar Binding Affinities Based upon a New Scaffold. J.Med.Chem., 55, 2012
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3SP7
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![BU of 3sp7 by Molmil](/molmil-images/mine/3sp7) | Crystal Structure of Bcl-xL bound to BM903 | Descriptor: | 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid, ACETATE ION, Bcl-2-like protein 1, ... | Authors: | Meagher, J.L, Stuckey, J.A. | Deposit date: | 2011-07-01 | Release date: | 2012-07-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structure-based design of a new class of potent Bcl-2/Bcl-xL inhibitors To be Published
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7S05
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![BU of 7s05 by Molmil](/molmil-images/mine/7s05) | Cryo-EM structure of human GlcNAc-1-phosphotransferase A2B2 subcomplex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Li, H, Li, H. | Deposit date: | 2021-08-30 | Release date: | 2022-03-30 | Last modified: | 2022-04-27 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Structure of the human GlcNAc-1-phosphotransferase alpha beta subunits reveals regulatory mechanism for lysosomal enzyme glycan phosphorylation. Nat.Struct.Mol.Biol., 29, 2022
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7S06
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![BU of 7s06 by Molmil](/molmil-images/mine/7s06) | Cryo-EM structure of human GlcNAc-1-phosphotransferase A2B2 subcomplex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetylglucosamine-1-phosphotransferase subunits alpha/beta | Authors: | Li, H, Li, H. | Deposit date: | 2021-08-30 | Release date: | 2022-03-30 | Last modified: | 2022-04-27 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure of the human GlcNAc-1-phosphotransferase alpha beta subunits reveals regulatory mechanism for lysosomal enzyme glycan phosphorylation. Nat.Struct.Mol.Biol., 29, 2022
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5TCC
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![BU of 5tcc by Molmil](/molmil-images/mine/5tcc) | Complement Factor D inhibited with JH4 | Descriptor: | (2S)-N-(6-bromopyridin-2-yl)-3-[(1H-indazol-1-yl)acetyl]-1,3-thiazolidine-2-carboxamide, Complement factor D | Authors: | Stuckey, J.A. | Deposit date: | 2016-09-14 | Release date: | 2016-10-19 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.37 Å) | Cite: | Buried Hydrogen Bond Interactions Contribute to the High Potency of Complement Factor D Inhibitors. ACS Med Chem Lett, 7, 2016
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