4U2U
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4WLQ
| Crystal structure of mUCH37-hRPN13 CTD complex | Descriptor: | Proteasomal ubiquitin receptor ADRM1, Ubiquitin carboxyl-terminal hydrolase isozyme L5 | Authors: | Hemmis, C.W, Hill, C.P, VanderLinden, R, Whitby, F.G. | Deposit date: | 2014-10-07 | Release date: | 2015-03-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Structural Basis for the Activation and Inhibition of the UCH37 Deubiquitylase. Mol.Cell, 57, 2015
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7AK9
| Structure of Salmonella TacT3 toxin bound to TacA3 antitoxin C-terminal peptide | Descriptor: | ABC transporter, Acetyltransferase, DEPHOSPHO COENZYME A | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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7AK7
| Structure of Salmonella TacT2 toxin bound to TacA2 antitoxin | Descriptor: | ACETYL COENZYME *A, Acetyltransferase, CHLORIDE ION, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Hare, S.A, Helaine, S. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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7AK8
| Structure of Salmonella TacT1 toxin bound to TacA1 antitoxin C-terminal peptide | Descriptor: | ACETYL COENZYME *A, GCN5 family acetyltransferase, GLYCEROL, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S, Hare, S.A. | Deposit date: | 2020-09-30 | Release date: | 2021-08-18 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Auxiliary interfaces support the evolution of specific toxin-antitoxin pairing. Nat.Chem.Biol., 17, 2021
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7ZG6
| TacA1 antitoxin | Descriptor: | DUF1778 domain-containing protein, MAGNESIUM ION | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S. | Deposit date: | 2022-04-01 | Release date: | 2023-10-11 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Molecular stripping underpins derepression of a toxin-antitoxin system. Nat.Struct.Mol.Biol., 2024
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7ZG5
| The crystal structure of Salmonella TacAT3-DNA complex | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Acetyltransferase, BARIUM ION, ... | Authors: | Grabe, G.J, Morgan, R.M.L, Helaine, S. | Deposit date: | 2022-04-01 | Release date: | 2023-10-11 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Molecular stripping underpins derepression of a toxin-antitoxin system. Nat.Struct.Mol.Biol., 2024
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3B3K
| Crystal structure of the complex between PPARgamma and the full agonist LT175 | Descriptor: | (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid, Peroxisome proliferator-activated receptor gamma | Authors: | Pochetti, G, Montanari, R, Mazza, F, Loiodice, F, Fracchiolla, G, Crestani, M, Godio, C. | Deposit date: | 2007-10-22 | Release date: | 2008-10-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design J.Med.Chem., 51, 2008
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8BDK
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5VGJ
| Crystal Structure of the Human Fab VRC38.01, an HIV-1 V1V2-Directed Neutralizing Antibody Isolated from Donor N90, bound to a scaffolded WITO V1V2 domain | Descriptor: | 1FD6-V1V2-WITO, 2-acetamido-2-deoxy-beta-D-glucopyranose, VRC38.01 Fab Heavy Chain, ... | Authors: | Gorman, J, Li, J, Kwong, P.D. | Deposit date: | 2017-04-11 | Release date: | 2017-05-31 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.456 Å) | Cite: | Virus-like Particles Identify an HIV V1V2 Apex-Binding Neutralizing Antibody that Lacks a Protruding Loop. Immunity, 46, 2017
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5OCC
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6JQX
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6JQW
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7NQO
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 21 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQN
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 14 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[4-[2-(1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7NQM
| Mycobacterium tuberculosis Cytochrome P450 CYP121 in complex with lead compound 10 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(2-pyrimidin-4-ylethyl)-1~{H}-indole, CHLORIDE ION, ... | Authors: | Selvam, I.R. | Deposit date: | 2021-03-01 | Release date: | 2022-02-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new strategy for hit generation: Novel in cellulo active inhibitors of CYP121A1 from Mycobacterium tuberculosis via a combined X-ray crystallographic and phenotypic screening approach (XP screen). Eur.J.Med.Chem., 230, 2022
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7OUK
| BDM88855 inhibitor bound to the transmembrane domain of AcrB | Descriptor: | (2S)-3-hydroxypropane-1,2-diyl didecanoate, (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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7OUL
| BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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7OUM
| BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A | Descriptor: | (2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate, 1,2-ETHANEDIOL, 3-chloranyl-2-piperazin-1-yl-quinoline, ... | Authors: | Tam, H.K, Foong, W.E, Pos, K.M. | Deposit date: | 2021-06-12 | Release date: | 2021-12-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Pyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps. Nat Commun, 13, 2022
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4WLR
| Crystal Structure of mUCH37-hRPN13 CTD-hUb complex | Descriptor: | Polyubiquitin-B, Proteasomal ubiquitin receptor ADRM1, Ubiquitin carboxyl-terminal hydrolase isozyme L5 | Authors: | Hemmis, C.W, Hill, C.P, VanderLinden, R, Whitby, F.G. | Deposit date: | 2014-10-07 | Release date: | 2015-03-04 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | Structural Basis for the Activation and Inhibition of the UCH37 Deubiquitylase. Mol.Cell, 57, 2015
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6YQ3
| Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | Descriptor: | (3~{R})-8-methoxy-3-methyl-3,6-bis(oxidanyl)-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | Deposit date: | 2020-04-16 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol., 15, 2020
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6YQ0
| Promiscuous Reductase LugOII Catalyzes Keto-reduction at C1 during Lugdunomycin Biosynthesis | Descriptor: | (3~{R})-8-methoxy-3-methyl-3-oxidanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, 1,2-ETHANEDIOL, Monooxygenase, ... | Authors: | Xiao, X, Elsayed, S.S, Wu, C, van der Heul, H, Prota, A, Huang, J, Guo, R, Abrahams, J.P, van Wezel, G.P. | Deposit date: | 2020-04-16 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Functional and Structural Insights into a Novel Promiscuous Ketoreductase of the Lugdunomycin Biosynthetic Pathway. Acs Chem.Biol., 15, 2020
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8DDI
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8DDM
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8DGB
| Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
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