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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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
 | | 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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7F70
 | | Crystal structure of Rv3094c | | Descriptor: | Rv3094c | | Authors: | Wang, Z.X, Ouyang, S.Y, Zhang, H.T. | | Deposit date: | 2021-06-26 | | Release date: | 2022-06-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Omics analysis of Mycobacterium tuberculosis isolates uncovers Rv3094c, an ethionamide metabolism-associated gene.
Commun Biol, 6, 2023
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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
 | | 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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3DPC
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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
 | | 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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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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8HN9
 | | Human SIRT3 Recognizing CCNE2K348la peptide | | Descriptor: | CCNE2 peptide, IMIDAZOLE, NAD-dependent protein deacetylase sirtuin-3, ... | | Authors: | Wang, Y, Ding, W. | | Deposit date: | 2022-12-07 | | Release date: | 2023-05-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3.7 Å) | | Cite: | SIRT3-dependent delactylation of cyclin E2 prevents hepatocellular carcinoma growth.
Embo Rep., 24, 2023
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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
 | | 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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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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5ZB1
 | | Monomeric crystal structure of orf57 from KSHV | | Descriptor: | ORF57, ZINC ION | | Authors: | Gao, Z.Q, Yuan, F, Lan, K, Dong, Y.H. | | Deposit date: | 2018-02-09 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.061 Å) | | Cite: | The crystal structure of KSHV ORF57 reveals dimeric active sites important for protein stability and function.
PLoS Pathog., 14, 2018
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5ZB3
 | | Dimeric crystal structure of ORF57 from KSHV | | Descriptor: | ORF57, ZINC ION | | Authors: | Gao, Z.Q, Yuan, F, Dong, Y.H, Lan, K. | | Deposit date: | 2018-02-09 | | Release date: | 2018-08-08 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (3.506 Å) | | Cite: | The crystal structure of KSHV ORF57 reveals dimeric active sites important for protein stability and function.
PLoS Pathog., 14, 2018
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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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7TVA
 | | Stat5a Core in complex with AK2292 | | Descriptor: | DI(HYDROXYETHYL)ETHER, MALONATE ION, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N-(5-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}pent-4-yn-1-yl)-N-methyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, ... | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.835 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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7TVB
 | | Stat5A Core in Complex with AK305 | | Descriptor: | GLYCEROL, N-{5-[difluoro(phosphono)methyl]-1-benzothiophene-2-carbonyl}-3-methyl-L-valyl-L-prolyl-N,N-dimethyl-N~3~-[4-(1,3-thiazol-2-yl)phenyl]-beta-alaninamide, Signal transducer and activator of transcription 5A | | Authors: | Meagher, J.L, Stuckey, J.A. | | Deposit date: | 2022-02-04 | | Release date: | 2023-02-15 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.653 Å) | | Cite: | A selective small-molecule STAT5 PROTAC degrader capable of achieving tumor regression in vivo.
Nat.Chem.Biol., 19, 2023
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8J1X
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8J1W
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5U8T
 | | Structure of Eukaryotic CMG Helicase at a Replication Fork and Implications | | Descriptor: | Cell division control protein 45, DNA (5'-D(P*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*TP*T)-3'), DNA replication complex GINS protein PSF1, ... | | Authors: | Li, B, Georgescu, R, Yuan, Z, Santos, R, Sun, J, Zhang, D, Yurieva, O, Li, H, O'Donnell, M.E. | | Deposit date: | 2016-12-15 | | Release date: | 2017-02-08 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | Structure of eukaryotic CMG helicase at a replication fork and implications to replisome architecture and origin initiation.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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5D4T
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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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5D4U
 | | SAM-bound HcgC from Methanocaldococcus jannaschii | | Descriptor: | S-ADENOSYLMETHIONINE, SULFATE ION, Uncharacterized protein MJ0489 | | Authors: | Fujishiro, T, Ermler, U, Shima, S. | | Deposit date: | 2015-08-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of HcgC as a SAM-Dependent Pyridinol Methyltransferase in [Fe]-Hydrogenase Cofactor Biosynthesis.
Angew.Chem.Int.Ed.Engl., 55, 2016
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