4B3W
 
 | | Crystal structure of human cytoglobin H(E7)Q mutant | | Descriptor: | ACETATE ION, CYANIDE ION, CYTOGLOBIN, ... | | Authors: | Gabba, M, Abbruzzetti, S, Spyrakis, F, Forti, F, Bruno, S, Mozzarelli, A, Luque, F.J, Viappiani, C, Cozzini, P, Nardini, M, Germani, F, Bolognesi, M, Moens, L, Dewilde, S. | | Deposit date: | 2012-07-26 | | Release date: | 2013-01-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Co Rebinding Kinetics and Molecular Dynamics Simulations Highlight Dynamic Regulation of Internal Cavities in Human Cytoglobin.
Plos One, 8, 2013
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8B1Z
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B20
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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8B1W
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
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7PCF
 | | Human methemoglobin bound to Staphylococcus aureus hemophore IsdB | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | | Deposit date: | 2021-08-03 | | Release date: | 2022-04-13 | | Method: | ELECTRON MICROSCOPY (5.82 Å) | | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCH
 | | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:2 complex | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | | Deposit date: | 2021-08-03 | | Release date: | 2022-04-13 | | Method: | ELECTRON MICROSCOPY (2.89 Å) | | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCQ
 | | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:1 complex | | Descriptor: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | | Authors: | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | | Deposit date: | 2021-08-03 | | Release date: | 2022-04-13 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6TGD
 | | Crystal structure of NDM-1 in complex with triazole-based inhibitor OP31 | | Descriptor: | 4-[[(2~{S})-oxolan-2-yl]methyl]-3-pyridin-3-yl-1~{H}-1,2,4-triazole-5-thione, CALCIUM ION, Metallo-beta-lactamase NDM-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-08-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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6TGI
 | | Crystal structure of VIM-2 in complex with triazole-based inhibitor OP24 | | Descriptor: | 5-(4-chloranyl-1,5-dimethyl-pyrazol-3-yl)-4-ethyl-1,2,4-triazole-3-thiol, FORMIC ACID, Vim-1, ... | | Authors: | Maso, L, Spirakis, F, Santucci, M, Simon, C, Docquier, J.D, Cruciani, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2019-11-15 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Virtual screening identifies broad-spectrum beta-lactamase inhibitors with activity on clinically relevant serine- and metallo-carbapenemases.
Sci Rep, 10, 2020
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8RB6
 | | Structure of Aldo-Keto Reductase 1C3 (AKR1C3) in complex with an inhibitor M689, with the 3-hydroxy-benzoisoxazole moiety. Resolution 2.0A | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-(3-hydroxyphenyl)phenyl]amino]-1,2-benzoxazol-3-ol, Aldo-keto reductase family 1 member C3, ... | | Authors: | Frydenvang, K, Mirza, O.A. | | Deposit date: | 2023-12-03 | | Release date: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided optimization of 3-hydroxybenzoisoxazole derivatives as inhibitors of Aldo-keto reductase 1C3 (AKR1C3) to target prostate cancer.
Eur.J.Med.Chem., 268, 2024
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3IQI
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3IQG
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3IQH
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