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8CIE
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BU of 8cie by Molmil
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
9ETY
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BU of 9ety by Molmil
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
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 2024
9ETX
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BU of 9etx by Molmil
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
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 2024
9ETW
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BU of 9etw by Molmil
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
Method:X-RAY DIFFRACTION (1.51 Å)
Cite:Covalent Inhibitors of KEAP1 with Exquisite Selectivity.
J.Med.Chem., 2024
7O2U
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BU of 7o2u by Molmil
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
7O2T
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BU of 7o2t by Molmil
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
8PNM
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BU of 8pnm by Molmil
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
8PNR
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BU of 8pnr by Molmil
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
8OIO
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BU of 8oio by Molmil
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
7EWE
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BU of 7ewe by Molmil
Mycobacterium tuberculosis HigA2 (Form III)
Descriptor: Putative antitoxin HigA2
Authors:Kim, H.J.
Deposit date:2021-05-25
Release date:2022-03-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.41 Å)
Cite:Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2.
Iucrj, 8, 2021
7EWD
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BU of 7ewd by Molmil
Mycobacterium tuberculosis HigA2 (Form II)
Descriptor: Putative antitoxin HigA2
Authors:Kim, H.J.
Deposit date:2021-05-25
Release date:2022-03-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2.
Iucrj, 8, 2021
7EWC
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BU of 7ewc by Molmil
Mycobacterium tuberculosis HigA2 (Form I)
Descriptor: Putative antitoxin HigA2
Authors:Kim, H.J.
Deposit date:2021-05-25
Release date:2022-03-02
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Chasing the structural diversity of the transcription regulator Mycobacterium tuberculosis HigA2.
Iucrj, 8, 2021
6Z17
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BU of 6z17 by Molmil
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
6YZ3
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BU of 6yz3 by Molmil
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
6Z07
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BU of 6z07 by Molmil
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
6Z5K
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BU of 6z5k by Molmil
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
6TPR
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BU of 6tpr by Molmil
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
8Q5K
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BU of 8q5k by Molmil
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
Descriptor: 1,2-ETHANEDIOL, 2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Multiple virulence factor regulator MvfR
Authors:Markham-Lee, Z.J, Emsley, J.
Deposit date:2023-08-09
Release date:2024-01-17
Last modified:2024-04-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024
8Q5L
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BU of 8q5l by Molmil
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2f: 2-(4-(3-((6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
Descriptor: 2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile, Transcriptional regulator MvfR
Authors:Markham-Lee, Z.J, Emsley, J.
Deposit date:2023-08-09
Release date:2024-01-17
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Design, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
J.Med.Chem., 67, 2024

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PDB entries from 2024-12-18

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