7T3M
| SARS-CoV-2 S (Spike Glycoprotein) D614G with Three (3) RBDs Up, Bound to Antibody 2-7 scFv, composite map | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 2-7 scFv, ... | Authors: | Byrne, P.O, McLellan, J.S. | Deposit date: | 2021-12-08 | Release date: | 2022-08-24 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | IgG-like bispecific antibodies with potent and synergistic neutralization against circulating SARS-CoV-2 variants of concern. Nat Commun, 13, 2022
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5N8C
| Crystal structure of Pseudomonas aeruginosa LpxC complexed with inhibitor | Descriptor: | (2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | Authors: | Cross, J.B, Ryan, M.D, Zhang, J, Cheng, R.K, Wood, M, Andersen, O.A, Brooks, M, Kwong, J, Barker, J. | Deposit date: | 2017-02-23 | Release date: | 2017-03-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based discovery of LpxC inhibitors. Bioorg. Med. Chem. Lett., 27, 2017
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4EJN
| Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide | Descriptor: | 1,2-ETHANEDIOL, 2-BUTANOL, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, ... | Authors: | Eathiraj, S. | Deposit date: | 2012-04-06 | Release date: | 2012-05-23 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors. J.Med.Chem., 55, 2012
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8GCB
| Structure of RNF125 in complex with a UbcH5b~Ub conjugate | Descriptor: | E3 ubiquitin-protein ligase RNF125, Ubiquitin-conjugating enzyme E2 D2, ZINC ION | Authors: | Middleton, A.J, Day, C.L, Fokkens, T.J. | Deposit date: | 2023-03-01 | Release date: | 2023-07-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Zinc finger 1 of the RING E3 ligase, RNF125, interacts with the E2 to enhance ubiquitylation. Structure, 31, 2023
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8GBQ
| Structure of RNF125 in complex with UbcH5b | Descriptor: | E3 ubiquitin-protein ligase RNF125, GLYCEROL, Ubiquitin-conjugating enzyme E2 D2, ... | Authors: | Middleton, A.J, Day, C.L, Fokkens, T.J. | Deposit date: | 2023-02-27 | Release date: | 2023-07-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Zinc finger 1 of the RING E3 ligase, RNF125, interacts with the E2 to enhance ubiquitylation. Structure, 31, 2023
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7LWE
| Crystal structure of the BCL6 BTB domain in complex with OICR-7629 | Descriptor: | ACETATE ION, B-cell lymphoma 6 protein, CHLORIDE ION, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.17 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWG
| Crystal structure of the BCL6 BTB domain in complex with OICR-12694 | Descriptor: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide, B-cell lymphoma 6 protein, GLYCEROL, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LWF
| Crystal structure of the BCL6 BTB domain in complex with OICR-9320 | Descriptor: | B-cell lymphoma 6 protein, GLYCEROL, N-(3-chloropyridin-4-yl)-2-[5-(3-cyano-4-hydroxyphenyl)-3-methyl-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-01 | Release date: | 2022-03-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LZS
| Crystal structure of the BCL6 BTB domain in complex with OICR-11029 | Descriptor: | 3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-10 | Release date: | 2022-03-16 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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7LZQ
| Crystal structure of the BCL6 BTB domain in complex with OICR-4425 | Descriptor: | B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, N-(3-chloropyridin-4-yl)-2-(5-methyl-4-oxo-4,5-dihydro-1H-pyrrolo[3,2-c]pyridin-1-yl)acetamide | Authors: | Kuntz, D.A, Prive, G.G. | Deposit date: | 2021-03-10 | Release date: | 2022-08-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of OICR12694: A Novel, Potent, Selective, and Orally Bioavailable BCL6 BTB Inhibitor. Acs Med.Chem.Lett., 14, 2023
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4DHF
| Structure of Aurora A mutant bound to Biogenidec cpd 15 | Descriptor: | 7-cyclopentyl-2-({1-methyl-5-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-3-yl}amino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide, Aurora kinase A, MAGNESIUM ION, ... | Authors: | Silvian, L, Marcotte, D.J. | Deposit date: | 2012-01-27 | Release date: | 2012-07-18 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of 2,6,7-trisubstituted-7H-pyrrolo[2,3-d]pyrimidines as Aurora kinases inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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5CTW
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | Authors: | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTX
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-24 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CPH
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | Descriptor: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | Authors: | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | Deposit date: | 2015-07-21 | Release date: | 2016-02-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5D6P
| Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea, DNA gyrase subunit B, ... | Authors: | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | Deposit date: | 2015-08-12 | Release date: | 2015-11-25 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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5EUQ
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