7TVH
 
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5MQY
 | | CATHEPSIN L IN COMPLEX WITH 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile | | Descriptor: | 1,2-ETHANEDIOL, 4-[1,3-benzodioxol-5-ylmethyl(2-phenoxyethyl)amino]-5-fluoropyrimidine-2-carbonitrile, Cathepsin L1 | | Authors: | Kuglstatter, A, Stihle, M, Benz, J. | | Deposit date: | 2016-12-21 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors.
J. Med. Chem., 60, 2017
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7ZOG
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5Y9F
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5Y9C
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5Y9E
 | | Crystal structure of HPV58 pentamer | | Descriptor: | GLYCEROL, MAGNESIUM ION, Major capsid protein L1 | | Authors: | Li, S.W, Li, Z.H. | | Deposit date: | 2017-08-24 | | Release date: | 2017-10-25 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.042 Å) | | Cite: | Crystal Structures of Two Immune Complexes Identify Determinants for Viral Infectivity and Type-Specific Neutralization of Human Papillomavirus.
MBio, 8, 2017
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6SEQ
 | | Lemur tyrosine kinase 3 (LMTK3) | | Descriptor: | Serine/threonine-protein kinase LMTK3 | | Authors: | Roe, S.M, Owen, R. | | Deposit date: | 2019-07-30 | | Release date: | 2020-11-25 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The structure-function relationship of oncogenic LMTK3.
Sci Adv, 6, 2020
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6SLJ
 | | Structure of the RagAB peptide transporter | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ALA-SER-THR-THR-GLY-ALA-ASN-SER-GLN-ARG, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-20 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.04 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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4UYA
 | | Structure of MLK4 kinase domain with ATPgammaS | | Descriptor: | MAGNESIUM ION, MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE MLK4, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER | | Authors: | Read, J.A, Brassington, C, Pollard, H.K, Phillips, C, Green, I, Overmann, R, Collier, M. | | Deposit date: | 2014-08-29 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Cancer Res., 76, 2016
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3O2V
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6THX
 | | IRAK4 in complex with inhibitor | | Descriptor: | 2-[4-[(1-methylcyclopropyl)amino]-2-[(1-methylpyrazol-4-yl)amino]pyrido[3,2-d]pyrimidin-6-yl]ethanenitrile, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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6TIA
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(1-methylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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6TI8
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | Interleukin-1 receptor-associated kinase 4, ~{N},~{N}-dimethyl-4-(1-methylcyclopropyl)oxy-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[3,2-d]pyrimidine-6-carboxamide | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-22 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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6THZ
 | | IRAK4 IN COMPLEX WITH inhibitor | | Descriptor: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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3SC6
 | | 2.65 Angstrom resolution crystal structure of dTDP-4-dehydrorhamnose reductase (rfbD) from Bacillus anthracis str. Ames in complex with NADP | | Descriptor: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, SULFATE ION, dTDP-4-dehydrorhamnose reductase | | Authors: | Halavaty, A.S, Kuhn, M, Shuvalova, L, Minasov, G, Peterson, S, Anderson, W.F, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2011-06-07 | | Release date: | 2011-06-22 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of the Bacillus anthracis dTDP-L-rhamnose-biosynthetic enzyme dTDP-4-dehydrorhamnose reductase (RfbD).
Acta Crystallogr F Struct Biol Commun, 73, 2017
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6S1I
 | | Crystal Structure of DYRK1A with small molecule inhibitor | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Sorrell, F.J, Henderson, S.H, Redondo, C, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Elkins, J.M. | | Deposit date: | 2019-06-18 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Mining Public Domain Data to Develop Selective DYRK1A Inhibitors.
Acs Med.Chem.Lett., 11, 2020
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6SLI
 | | Structure of the RagAB peptide transporter | | Descriptor: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE, (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, ALA-SER-THR-THR-GLY-GLY-ASN-SER-GLN-ARG-GLY-SER-GLY, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-19 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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6SLN
 | | Structure of the RagAB peptide transporter | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, DODECYL-BETA-D-MALTOSIDE, ... | | Authors: | Madej, M, Ranson, N.A, White, J.B.R. | | Deposit date: | 2019-08-20 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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2WV8
 | | Complex of human dihydroorotate dehydrogenase with the inhibitor 221290 | | Descriptor: | 2-ACETAMIDO-5-(4-PHENYLPHENYL)BENZOIC ACID, ACETATE ION, DECYLAMINE-N,N-DIMETHYL-N-OXIDE, ... | | Authors: | Walse, B, Svensson, B, Fritzson, I, Dahlberg, L, Wellmar, U, Al-Karadaghi, S. | | Deposit date: | 2009-10-15 | | Release date: | 2010-08-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibition of Human Dhodh by 4-Hydroxycoumarins, Fenamic Acids, and N-(Alkylcarbonyl)Anthranilic Acids Identified by Structure-Guided Fragment Selection.
Chemmedchem, 5, 2010
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5J8C
 | | Human MOF C316S, E350Q crystal structure | | Descriptor: | CHLORIDE ION, Histone acetyltransferase KAT8, SODIUM ION, ... | | Authors: | McCullough, C.E, Marmorstein, R. | | Deposit date: | 2016-04-07 | | Release date: | 2016-07-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Structural and Functional Role of Acetyltransferase hMOF K274 Autoacetylation.
J.Biol.Chem., 291, 2016
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5J8F
 | | Human MOF K274P crystal structure | | Descriptor: | CHLORIDE ION, Histone acetyltransferase KAT8, ZINC ION | | Authors: | McCullough, C.E, Marmorstein, R. | | Deposit date: | 2016-04-07 | | Release date: | 2016-07-20 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Functional Role of Acetyltransferase hMOF K274 Autoacetylation.
J.Biol.Chem., 291, 2016
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6THW
 | | IRAK4 in complex with inhibitor | | Descriptor: | 7-fluoranyl-4-(1-methylcyclopropyl)oxy-~{N}-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | | Deposit date: | 2019-11-21 | | Release date: | 2020-10-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors.
Bioorg.Med.Chem., 28, 2020
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6SML
 | | Structure of the RagAB peptide importer in the 'open-open' state | | Descriptor: | (1R,4S,6R)-6-({[2-(ACETYLAMINO)-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL]OXY}METHYL)-4-HYDROXY-1-{[(15-METHYLHEXADECANOYL)OXY]METHYL}-4-OXIDO-7-OXO-3,5-DIOXA-8-AZA-4-PHOSPHAHEPTACOS-1-YL 15-METHYLHEXADECANOATE, GLY-THR-GLY-GLY-SER-THR-GLY-THR-THR-SER-ALA-GLY, Lipoprotein RagB, ... | | Authors: | White, J.B.R, Ranson, N.A, van den Berg, B. | | Deposit date: | 2019-08-22 | | Release date: | 2020-05-20 | | Last modified: | 2020-08-05 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural and functional insights into oligopeptide acquisition by the RagAB transporter from Porphyromonas gingivalis.
Nat Microbiol, 5, 2020
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6VN2
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 18 | | Descriptor: | 1-({7-[(2R)-5-chloro-2-(piperazine-1-carbonyl)-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl}methyl)-1H-pyrrole-2,5-dione, ACETATE ION, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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6VN3
 | | USP7 IN COMPLEX WITH LIGAND COMPOUND 23 | | Descriptor: | 1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione, Ubiquitin carboxyl-terminal hydrolase 7 | | Authors: | Leger, P.R, Wustrow, D.J, Hu, D.X, Krapp, S, Maskos, K, Blaesse, M. | | Deposit date: | 2020-01-29 | | Release date: | 2020-04-29 | | Last modified: | 2020-06-17 | | Method: | X-RAY DIFFRACTION (2.73 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Antitumor Activity.
J.Med.Chem., 63, 2020
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