6Z17
 
 | | PqsR (MvfR) in complex with antagonist 6 | | Descriptor: | 6-chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-12 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6YZ3
 | | PqsR (MvfR) in complex with antagonist 19 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(2-hexyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, LysR family transcriptional regulator | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-06 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6Z07
 | | PqsR (MvfR) in complex with antagonist 12 | | Descriptor: | 3-[(2-~{tert}-butyl-1,3-thiazol-4-yl)methyl]-6-chloranyl-quinazolin-4-one, GLYCEROL, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-07 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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6Z5K
 | | PqsR (MvfR) in complex with antagonist 18 | | Descriptor: | 6-chloranyl-3-[(2-pentyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2020-05-26 | | Release date: | 2020-09-16 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.201 Å) | | Cite: | Novel quinazolinone inhibitors of the Pseudomonas aeruginosa quorum sensing transcriptional regulator PqsR.
Eur.J.Med.Chem., 208, 2020
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9ETY
 | | KEAP1 in complex with compound 25 | | Descriptor: | 1,2-ETHANEDIOL, 2-[[5-[(2~{R})-2,4-dimethyl-3-oxidanylidene-piperazin-1-yl]-2,3-dihydro-1,3-thiazol-4-yl]sulfonyl]benzenecarbonitrile, Kelch-like ECH-associated protein 1, ... | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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9ETW
 | | BTB domain of KLHL26 | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 26 | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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9ETX
 | | KEAP1 BTB in complex with compound 23 | | Descriptor: | (3R)-4-[4-(2-chlorophenyl)sulfonyl-1,3-thiazol-5-yl]-1,3-dimethyl-piperazin-2-one, Kelch-like ECH-associated protein 1 | | Authors: | Richardson, W, Bullock, A.N, Rothweiler, E.M, Manning, C.E, Sweeney, M.N, Chalk, R, Huber, K.V.M. | | Deposit date: | 2024-03-27 | | Release date: | 2024-12-11 | | Last modified: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 67, 2024
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6TPR
 | | PqsR (MvfR) bound to inhibitory compound 40 | | Descriptor: | 2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-~{N}-(4-pyridin-2-yloxyphenyl)ethanamide, Transcriptional regulator MvfR | | Authors: | Richardson, W.K, Emsley, J. | | Deposit date: | 2019-12-14 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Hit Identification of New Potent PqsR Antagonists as Inhibitors of Quorum Sensing in Planktonic and Biofilm GrownPseudomonas aeruginosa.
Front Chem, 8, 2020
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8CIE
 | | Crystal structure of the human CDKL5 kinase domain with compound YL-354 | | Descriptor: | 4-[[3,5-bis(fluoranyl)phenyl]carbonylamino]-~{N}-piperidin-4-yl-1~{H}-pyrazole-3-carboxamide, Cyclin-dependent kinase-like 5, SULFATE ION | | Authors: | Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N. | | Deposit date: | 2023-02-09 | | Release date: | 2023-06-14 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of a Potent and Selective CDKL5/GSK3 Chemical Probe That Is Neuroprotective.
Acs Chem Neurosci, 14, 2023
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9EPU
 | | Crystal structure of the human CDKL5 kinase domain with compound CAF-382 | | Descriptor: | Cyclin-dependent kinase-like 5, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Richardson, W, Chen, X, Newman, J.A, Bakshi, S, Lakshminarayana, B, Brooke, L, Bullock, A.N. | | Deposit date: | 2024-03-20 | | Release date: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of the human CDKL5 kinase domain with compound CAF-382
To Be Published
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8OIO
 | | Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Kelch-like protein 12, ... | | Authors: | Dalietou, E.V, Chen, Z, Ramdass, A.E, Manning, C, Richardson, W, Aitmakhanova, K, Platt, M, Pike, A.C.W, Fedorov, O, Brennan, P, Bullock, A.N. | | Deposit date: | 2023-03-23 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Crystal structure of the kelch domain of human KLHL12 in complex with PLEKHA4 peptide
To Be Published
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8PNM
 | | Structure of human KCTD15 BTB domain mutant G88D crystal form 2 | | Descriptor: | BTB/POZ domain-containing protein KCTD15 | | Authors: | Cruz Walma, D.A, Cros, J, Bradshaw, W, Richardson, W, Chen, Z, Chalk, R, Wilkie, A, Bullock, A.N. | | Deposit date: | 2023-06-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | BTB domain mutations perturbing KCTD15 oligomerisation cause a distinctive frontonasal dysplasia syndrome.
J Med Genet, 61, 2024
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8PNR
 | | Structure of human KCTD15 BTB domain mutant G88D crystal form 1 | | Descriptor: | BTB/POZ domain-containing protein KCTD15 | | Authors: | Cruz Walma, D.A, Cros, J, Bradshaw, W, Richardson, W, Chen, Z, Chalk, R, Wilkie, A, Bullock, A.N. | | Deposit date: | 2023-06-30 | | Release date: | 2024-03-20 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | BTB domain mutations perturbing KCTD15 oligomerisation cause a distinctive frontonasal dysplasia syndrome.
J Med Genet, 61, 2024
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7O2T
 | | PqsR (MvfR) in complex with antagonist 61 | | Descriptor: | 2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile, LysR family transcriptional regulator | | Authors: | Emsley, J, Richardson, W. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | PqsR (MvfR) in complex with antagonist 61
To Be Published
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7O2U
 | | PqsR (MvfR) in complex with antagonist 40 | | Descriptor: | 2-[4-[(2S)-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenoxy]ethanenitrile, LysR family transcriptional regulator | | Authors: | Emsley, J, Richardson, W. | | Deposit date: | 2021-03-31 | | Release date: | 2022-04-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | PqsR (MvfR) in complex with antagonist 40
To Be Published
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