6JN6
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![BU of 6jn6 by Molmil](/molmil-images/mine/6jn6) | Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19 | Descriptor: | Beta-lactamase class B VIM-2, FORMIC ACID, ZINC ION, ... | Authors: | Li, G.-B, Liu, S. | Deposit date: | 2019-03-13 | Release date: | 2019-07-17 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.602 Å) | Cite: | Structure-Based Development of (1-(3'-Mercaptopropanamido)methyl)boronic Acid Derived Broad-Spectrum, Dual-Action Inhibitors of Metallo- and Serine-beta-lactamases. J.Med.Chem., 62, 2019
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7YHB
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![BU of 7yhb by Molmil](/molmil-images/mine/7yhb) | Crystal structure of VIM-2 MBL in complex with (2-(4-phenyl-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | Descriptor: | Beta-lactamase class B VIM-2, ZINC ION, [2-(4-phenyl-1,2,3-triazol-1-yl)phenyl]methylphosphonic acid | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHA
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![BU of 7yha by Molmil](/molmil-images/mine/7yha) | Crystal structure of IMP-1 MBL in complex with (3-(4-(p-tolyl)-1H-1,2,3-triazol-1-yl)benzyl)phosphonic acid | Descriptor: | Beta-lactamase class B IMP-1, ZINC ION, [3-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]phenyl]methylphosphonic acid | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.135 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHC
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![BU of 7yhc by Molmil](/molmil-images/mine/7yhc) | Crystal structure of VIM-2 MBL in complex with 3-(4-(3-aminophenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-(3-aminophenyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.153 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YHD
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![BU of 7yhd by Molmil](/molmil-images/mine/7yhd) | Crystal structure of VIM-2 MBL in complex with 3-(4-(4-(2-aminoethoxy)phenyl)-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.696 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7YH9
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![BU of 7yh9 by Molmil](/molmil-images/mine/7yh9) | Crystal structure of IMP-1 MBL in complex with 3-(4-benzyl-1H-1,2,3-triazol-1-yl)phthalic acid | Descriptor: | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid, Beta-lactamase class B IMP-1, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2022-07-13 | Release date: | 2023-06-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Metal binding pharmacophore click-derived discovery of new broad-spectrum metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 257, 2023
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7DV0
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![BU of 7dv0 by Molmil](/molmil-images/mine/7dv0) | |
7DUE
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![BU of 7due by Molmil](/molmil-images/mine/7due) | |
7DUZ
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![BU of 7duz by Molmil](/molmil-images/mine/7duz) | |
7DUY
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![BU of 7duy by Molmil](/molmil-images/mine/7duy) | Crystal structure of VIM-2 MBL in complex with 1-(2-(1H-1,2,3-triazol-1-yl)ethyl)-1H-imidazole-2-carboxylic acid | Descriptor: | 1-[2-(1,2,3-triazol-1-yl)ethyl]imidazole-2-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2021-01-12 | Release date: | 2022-01-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.999 Å) | Cite: | Structure-guided optimization of 1H-imidazole-2-carboxylic acid derivatives affording potent VIM-Type metallo-beta-lactamase inhibitors. Eur.J.Med.Chem., 228, 2022
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7DV1
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![BU of 7dv1 by Molmil](/molmil-images/mine/7dv1) | |
7DUX
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![BU of 7dux by Molmil](/molmil-images/mine/7dux) | |
7DUB
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![BU of 7dub by Molmil](/molmil-images/mine/7dub) | |
7E0P
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![BU of 7e0p by Molmil](/molmil-images/mine/7e0p) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | Descriptor: | 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.635 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7E0O
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![BU of 7e0o by Molmil](/molmil-images/mine/7e0o) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | Descriptor: | 6-bromanyl-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.337 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7E0T
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![BU of 7e0t by Molmil](/molmil-images/mine/7e0t) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | Descriptor: | (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7E0S
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![BU of 7e0s by Molmil](/molmil-images/mine/7e0s) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23) | Descriptor: | (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.712 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7E0U
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![BU of 7e0u by Molmil](/molmil-images/mine/7e0u) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39) | Descriptor: | 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.278 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7E0Q
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![BU of 7e0q by Molmil](/molmil-images/mine/7e0q) | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22) | Descriptor: | (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Li, G.-B, Ning, X.-L. | Deposit date: | 2021-01-28 | Release date: | 2021-07-21 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.462 Å) | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease. J.Med.Chem., 64, 2021
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7DML
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![BU of 7dml by Molmil](/molmil-images/mine/7dml) | |
7E9A
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![BU of 7e9a by Molmil](/molmil-images/mine/7e9a) | Crystal structure of KPC-2 in complex with (S)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-3-yl)acrylic acid (4a-(S)) | Descriptor: | 2-[(3S)-1-oxidanyl-3H-2,1-benzoxaborol-3-yl]prop-2-enoic acid, ACETIC ACID, Beta-lactamase, ... | Authors: | Li, G.-B, Yan, Y.-H. | Deposit date: | 2021-03-03 | Release date: | 2021-08-04 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Design and enantioselective synthesis of 3-( alpha-acrylic acid) benzoxaboroles to combat carbapenemase resistance. Chem.Commun.(Camb.), 57, 2021
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8HXI
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![BU of 8hxi by Molmil](/molmil-images/mine/8hxi) | Crystal structure of B3 L1 MBL in complex with 2-amino-5-(4-isopropylbenzyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazole-4-carboxylic acid, GLYCEROL, Metallo-beta-lactamase L1 type 3, ... | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-04 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HY1
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![BU of 8hy1 by Molmil](/molmil-images/mine/8hy1) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-(thiophen-2-ylmethyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, ZINC ION | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-05 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.937 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXO
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![BU of 8hxo by Molmil](/molmil-images/mine/8hxo) | Crystal structure of B1 VIM-2 MBL in complex with 2-amino-5-isobutylthiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid, Beta-lactamase class B VIM-2, GLYCEROL, ... | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-05 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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8HXN
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![BU of 8hxn by Molmil](/molmil-images/mine/8hxn) | Crystal structure of B2 Sfh-I MBL in complex with 2-amino-5-(4-(but-3-en-1-yloxy)benzyl)thiazole-4-carboxylic acid | Descriptor: | 2-azanyl-5-[(4-but-3-enoxyphenyl)methyl]-1,3-thiazole-4-carboxylic acid, Beta-lactamase, ETHANOL, ... | Authors: | Yan, Y.-H, Zhu, K.-R, Li, G.-B. | Deposit date: | 2023-01-05 | Release date: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Discovery of 2-Aminothiazole-4-carboxylic Acids as Broad-Spectrum Metallo-beta-lactamase Inhibitors by Mimicking Carbapenem Hydrolysate Binding. J.Med.Chem., 66, 2023
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