8HE7
| ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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8HE8
| Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | Authors: | Wang, X.Y, Xu, B.L, Zhou, J. | Deposit date: | 2022-11-07 | Release date: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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6LG3
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6Z96
| [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (12.65 keV, 7.125 keV (Fe-SAD) and 6.5 keV (S-SAD) data) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, HYDROSULFURIC ACID, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-06-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.327 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z93
| [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, IRON/SULFUR CLUSTER, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-06-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z92
| [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) solved by Fe-SAD phasing | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DUF523 domain-containing protein, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-06-03 | Release date: | 2020-09-30 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.067 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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6Z94
| [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz)(S-SAD data) | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DUF523 domain-containing protein, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-06-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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6ZW9
| [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (S-SAD data) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DUF523 domain-containing protein, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-07-28 | Release date: | 2020-09-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.759 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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7RFN
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC8158 | Descriptor: | 1,2-ETHANEDIOL, 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFL
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor SGC0946 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFK
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor Sinefungin | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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7RFM
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor EPZ004777 | Descriptor: | 1,2-ETHANEDIOL, 7-{5-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5-deoxy-beta-D-ribofuranosyl}-7H-pyrrolo[2,3-d]pyrimidin-4-amine, DNA Strand 1, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-07-14 | Release date: | 2021-09-15 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Repurposing epigenetic inhibitors to target the Clostridioides difficile- specific DNA adenine methyltransferase and sporulation regulator CamA. Epigenetics, 17, 2022
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6LW2
| The N-arylsulfonyl-indole-2-carboxamide-based inhibitors against fructose-1,6-bisphosphatase | Descriptor: | 7-chloranyl-4-[(3-methoxyphenyl)amino]-N-(4-methoxyphenyl)sulfonyl-1-methyl-indole-2-carboxamide, Fructose-1,6-bisphosphatase 1 | Authors: | Wang, X.Y, Zhou, J, Xu, B.L. | Deposit date: | 2020-02-07 | Release date: | 2020-05-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of N -Arylsulfonyl-Indole-2-Carboxamide Derivatives as Potent, Selective, and Orally Bioavailable Fructose-1,6-Bisphosphatase Inhibitors-Design, Synthesis, In Vivo Glucose Lowering Effects, and X-ray Crystal Complex Analysis. J.Med.Chem., 63, 2020
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5CZW
| Crystal structure of myroilysin | Descriptor: | Myroilysin, ZINC ION | Authors: | Zhou, J, Ran, T, Xu, D, Wang, W. | Deposit date: | 2015-08-01 | Release date: | 2016-08-03 | Last modified: | 2017-04-26 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Myroilysin is a New Bacterial Member of the M12A Family of Metzincin Metallopeptidases and Activated by a Cysteine-switch Mechanism J. Biol. Chem., 292, 2017
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7LNI
| SeMet CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-02-07 | Release date: | 2021-05-19 | Last modified: | 2021-07-14 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Clostridioides difficile specific DNA adenine methyltransferase CamA squeezes and flips adenine out of DNA helix. Nat Commun, 12, 2021
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7LT5
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Cofactor SAH | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Cheng, X, Zhou, J. | Deposit date: | 2021-02-18 | Release date: | 2021-05-19 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.54 Å) | Cite: | Clostridioides difficile specific DNA adenine methyltransferase CamA squeezes and flips adenine out of DNA helix. Nat Commun, 12, 2021
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7LNJ
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5ZE4
| The structure of holo- structure of DHAD complex with [2Fe-2S] cluster | Descriptor: | ACETATE ION, Dihydroxy-acid dehydratase, chloroplastic, ... | Authors: | Zhou, J, Zang, X, Tang, Y, Yan, Y, Gan, J, Wu, L. | Deposit date: | 2018-02-26 | Release date: | 2018-07-18 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Resistance-gene-directed discovery of a natural-product herbicide with a new mode of action. Nature, 559, 2018
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8CXV
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 3 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXW
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor piclidenoson (Compound 4) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXU
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 2 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXX
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Compound 6 | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.34 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXT
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor N6-benzyladenosine (Compound 1) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.61 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CXS
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor MTA | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DNA Strand 1, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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8CY2
| CamA Adenine Methyltransferase Complexed to Cognate Substrate DNA and Inhibitor APNEA (Compound 9) | Descriptor: | 1,2-ETHANEDIOL, DNA Strand 1, DNA Strand 2, ... | Authors: | Horton, J.R, Zhou, J, Cheng, X. | Deposit date: | 2022-05-22 | Release date: | 2023-01-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Systematic Design of Adenosine Analogs as Inhibitors of a Clostridioides difficile- Specific DNA Adenine Methyltransferase Required for Normal Sporulation and Persistence. J.Med.Chem., 66, 2023
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