7PTF
 
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with novobiocin | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DNA gyrase subunit B, ... | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7PTG
 | | Pseudomonas aeruginosa DNA gyrase B 24kDa ATPase subdomain complexed with EBL2888 | | Descriptor: | 2-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-4-[(1S)-1-phenylethoxy]-1,3-benzothiazole-6-carboxylic acid, DNA gyrase subunit B | | Authors: | Cotman, A.E, Zega, A, Zidar, N, Ilas, J, Tomasic, T, Masic, L.P, Mundy, J.E.A, Stevenson, C.E.M, Burton, N, Lawson, D.M, Maxwell, A, Kikelj, D. | | Deposit date: | 2021-09-27 | | Release date: | 2022-10-05 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Hit-to-Lead Optimization of Benzothiazole Scaffold-Based DNA Gyrase Inhibitors with Potent Activity against Acinetobacter baumannii and Pseudomonas aeruginosa.
J.Med.Chem., 66, 2023
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7QFN
 | | Human Topoisomerase II Beta ATPase ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA topoisomerase 2-beta, MAGNESIUM ION, ... | | Authors: | Ling, E.M, Basle, A, Cowell, I.G, Blower, T.R, Austin, C.A. | | Deposit date: | 2021-12-06 | | Release date: | 2022-05-25 | | Last modified: | 2023-03-01 | | Method: | X-RAY DIFFRACTION (2.621 Å) | | Cite: | A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193.
Structure, 30, 2022
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7QFO
 | | Human Topoisomerase II Beta ATPase AMPPNP | | Descriptor: | ALANINE, DNA topoisomerase 2-beta, MAGNESIUM ION, ... | | Authors: | Ling, E.M, Basle, A, Cowell, I.G, Blower, T.R, Austin, C.A. | | Deposit date: | 2021-12-06 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193.
Structure, 30, 2022
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7RZW
 | | CryoEM structure of Arabidopsis thaliana phytochrome B | | Descriptor: | 3-[5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid, Phytochrome B | | Authors: | Li, H, Burgie, E.S, Vierstra, R.D, Li, H. | | Deposit date: | 2021-08-27 | | Release date: | 2022-04-13 | | Last modified: | 2022-04-20 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Plant phytochrome B is an asymmetric dimer with unique signalling potential.
Nature, 604, 2022
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7SSI
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7SSJ
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7VBU
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 5 | | Descriptor: | 8-cyclopropyl-2-methyl-9H-pyrido[2,3-b]indole, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBV
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 7 | | Descriptor: | ACETATE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7VBX
 | | Crystal structure of human pyruvate dehydrogenase kinase 2 in complex with compound 20 | | Descriptor: | (3~{S})-3-[5-(8-cyclopropyl-2-methyl-9~{H}-pyrido[2,3-b]indol-3-yl)-1,3,4-oxadiazol-2-yl]-4-methyl-~{N}-[(1~{R})-1-phenylethyl]pentanamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Orita, T, Doi, S, Iwanaga, T, Fujishima, A, Adachi, T. | | Deposit date: | 2021-09-01 | | Release date: | 2022-02-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based drug design of novel and highly potent pyruvate dehydrogenase kinase inhibitors.
Bioorg.Med.Chem., 52, 2021
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7YQ8
 | | Cryo-EM structure of human topoisomerase II beta in complex with DNA and etoposide | | Descriptor: | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol -5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside, 50-mer DNA, DNA topoisomerase 2-beta, ... | | Authors: | Naganuma, M, Ehara, H, Kim, D, Nakagawa, R, Cong, A, Bu, H, Jeong, J, Jang, J, Schellenberg, M.J, Bunch, H, Sekine, S. | | Deposit date: | 2022-08-05 | | Release date: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | ERK2-topoisomerase II regulatory axis is important for gene activation in immediate early genes.
Nat Commun, 14, 2023
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7Z8N
 | | GacS histidine kinase from Pseudomonas aeruginosa | | Descriptor: | CALCIUM ION, Histidine kinase, R-1,2-PROPANEDIOL | | Authors: | Fadel, F, Bassim, V, Francis, V.I, Porter, S.L, Botzanowski, T, Legrand, P, Bourne, Y, Cianferani, S, Vincent, F. | | Deposit date: | 2022-03-17 | | Release date: | 2022-07-13 | | Last modified: | 2023-01-25 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Insights into the atypical autokinase activity of the Pseudomonas aeruginosa GacS histidine kinase and its interaction with RetS.
Structure, 30, 2022
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7Z9C
 | | E.coli gyrase holocomplex with 217 bp DNA and albicidin | | Descriptor: | DNA (5'-D(*AP*AP*TP*CP*AP*CP*CP*CP*GP*CP*AP*CP*AP*GP*AP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*TP*TP*TP*TP*AP*TP*GP*CP*CP*TP*GP*AP*TP*TP*CP*T)-3'), DNA (5'-D(P*AP*AP*AP*TP*CP*TP*GP*TP*GP*CP*GP*GP*GP*T)-3'), ... | | Authors: | Ghilarov, D, Heddle, J.G.H, Suessmuth, R. | | Deposit date: | 2022-03-21 | | Release date: | 2023-02-15 | | Last modified: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | Molecular mechanism of topoisomerase poisoning by the peptide antibiotic albicidin.
Nat Catal, 6, 2023
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7Z9G
 | | E.coli gyrase holocomplex with 217 bp DNA and Albi-2 | | Descriptor: | 4-[[3-(2-azanylethoxy)-2-oxidanyl-4-[[5-[[(2~{S})-2-[[4-[(6-oxidanylnaphthalen-2-yl)carbonylamino]phenyl]carbonylamino]-3-(1~{H}-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid, DNA (5'-D(*AP*AP*TP*CP*AP*CP*CP*CP*GP*CP*AP*CP*AP*GP*AP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*TP*TP*TP*TP*AP*TP*GP*CP*CP*TP*GP*AP*TP*TP*CP*T)-3'), ... | | Authors: | Ghilarov, D, Heddle, J.G.H. | | Deposit date: | 2022-03-21 | | Release date: | 2023-02-15 | | Last modified: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Molecular mechanism of topoisomerase poisoning by the peptide antibiotic albicidin.
Nat Catal, 6, 2023
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7Z9K
 | | E.coli gyrase holocomplex with 217 bp DNA and Albi-1 (site TG) | | Descriptor: | 4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid, DNA (5'-D(*AP*AP*TP*CP*AP*CP*CP*CP*GP*CP*AP*CP*AP*GP*AP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*TP*TP*TP*TP*AP*TP*GP*CP*CP*TP*GP*AP*TP*TP*CP*T)-3'), ... | | Authors: | Ghilarov, D, Heddle, J.G.H. | | Deposit date: | 2022-03-21 | | Release date: | 2023-03-08 | | Last modified: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.25 Å) | | Cite: | Molecular mechanism of topoisomerase poisoning by the peptide antibiotic albicidin.
Nat Catal, 6, 2023
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7Z9M
 | | E.coli gyrase holocomplex with 217 bp DNA and Albi-1 (site AA) | | Descriptor: | 4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]carbonylamino]benzoic acid, DNA (5'-D(*AP*AP*TP*CP*AP*CP*CP*CP*GP*CP*AP*CP*AP*GP*AP*TP*TP*T)-3'), DNA (5'-D(*GP*AP*TP*TP*TP*TP*AP*TP*GP*CP*CP*TP*GP*AP*TP*TP*CP*T)-3'), ... | | Authors: | Ghilarov, D, Heddle, J.G.H. | | Deposit date: | 2022-03-21 | | Release date: | 2023-02-15 | | Last modified: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Molecular mechanism of topoisomerase poisoning by the peptide antibiotic albicidin.
Nat Catal, 6, 2023
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7ZBG
 | | Human Topoisomerase II Beta ATPase ADP | | Descriptor: | 4-[(2S,3R)-3-[3,5-bis(oxidanylidene)piperazin-1-ium-1-yl]butan-2-yl]piperazin-4-ium-2,6-dione, ADENOSINE-5'-DIPHOSPHATE, DNA topoisomerase 2-beta, ... | | Authors: | Ling, E.M, Basle, A, Cowell, I.G, Blower, T.R, Austin, C.A. | | Deposit date: | 2022-03-23 | | Release date: | 2022-05-25 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A comprehensive structural analysis of the ATPase domain of human DNA topoisomerase II beta bound to AMPPNP, ADP, and the bisdioxopiperazine, ICRF193.
Structure, 30, 2022
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7ZP0
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8A3U
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form with short c-axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Arinkin, V, Batra-Safferling, R, Granzin, J. | | Deposit date: | 2022-06-09 | | Release date: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (symmetrical variant, trigonal form
with short c-axis)
To Be Published
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8A52
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c-axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Putative Sensory box protein,Sensor protein FixL | | Authors: | Batra-Safferling, R, Arinkin, V, Granzin, J. | | Deposit date: | 2022-06-14 | | Release date: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.461 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis)
To Be Published
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8A6X
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Arinkin, V, Granzin, J, Batra-Safferling, R. | | Deposit date: | 2022-06-20 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1 (asymmetrical variant, trigonal form with long c axis)
To Be Published
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8A7F
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, FLAVIN MONONUCLEOTIDE, Putative Sensory box protein,Sensor protein FixL | | Authors: | Batra-Safferling, R, Arinkin, V, Granzin, J. | | Deposit date: | 2022-06-21 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (asymmetrical variant, trigonal form with long c axis)
To Be Published
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8A7H
 | | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (light state; asymmetrical variant, trigonal form with long c axis) | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Flavin mononucleotide (semi-quinone intermediate), Putative Sensory box protein,Sensor protein FixL | | Authors: | Arinkin, V, Granzin, J, Batra-Safferling, R. | | Deposit date: | 2022-06-21 | | Release date: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.145 Å) | | Cite: | Crystal structure of a chimeric LOV-Histidine kinase SB2F1-I66R mutant (light state; asymmetrical variant, trigonal form with long c axis)
To Be Published
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8AVV
 | | Cryo-EM structure of DrBphP photosensory module in Pr state | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome,Response regulator | | Authors: | Wahlgren, W.Y, Takala, H, Westenhoff, S. | | Deposit date: | 2022-08-27 | | Release date: | 2022-12-21 | | Last modified: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural mechanism of signal transduction in a phytochrome histidine kinase.
Nat Commun, 13, 2022
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8AVW
 | | Cryo-EM structure of DrBphP in Pr state | | Descriptor: | 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium -2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3- yl]propanoic acid, Bacteriophytochrome,Response regulator | | Authors: | Wahlgren, W.Y, Takala, H, Westenhoff, S. | | Deposit date: | 2022-08-27 | | Release date: | 2022-12-21 | | Last modified: | 2022-12-28 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Structural mechanism of signal transduction in a phytochrome histidine kinase.
Nat Commun, 13, 2022
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