6OOJ
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![BU of 6ooj by Molmil](/molmil-images/mine/6ooj) | CTX-M-14 Beta Lactamase with Compound 14 | Descriptor: | 3-(1H-pyrazol-1-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide, Beta-lactamase | Authors: | Kemp, M, Chen, Y. | Deposit date: | 2019-04-23 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | An Empirical Study of Amide-Heteroarene pi-Stacking Interactions Using Reversible Inhibitors of a Bacterial Serine Hydrolase. Org Chem Front, 6, 2019
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5OGR
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![BU of 5ogr by Molmil](/molmil-images/mine/5ogr) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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5OGQ
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![BU of 5ogq by Molmil](/molmil-images/mine/5ogq) | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor | Descriptor: | ACETATE ION, Cathepsin B-like peptidase (C01 family), ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | Deposit date: | 2017-07-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors. Acs Infect Dis., 2020
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4DDY
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![BU of 4ddy by Molmil](/molmil-images/mine/4ddy) | CTX-M-9 class A beta-lactamase complexed with compound 10 | Descriptor: | Beta-lactamase, DIMETHYL SULFOXIDE, N-[3-(1H-tetrazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide | Authors: | Nichols, D.A, Chen, Y. | Deposit date: | 2012-01-19 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase J.Med.Chem., 55, 2012
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4DE1
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![BU of 4de1 by Molmil](/molmil-images/mine/4de1) | CTX-M-9 class A beta-lactamase complexed with compound 18 | Descriptor: | Beta-lactamase, DIMETHYL SULFOXIDE, N-[3-(1H-tetrazol-5-yl)phenyl]-2H-indazole-5-carboxamide | Authors: | Nichols, D.A, Chen, Y. | Deposit date: | 2012-01-19 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase J.Med.Chem., 55, 2012
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4DE3
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![BU of 4de3 by Molmil](/molmil-images/mine/4de3) | CTX-M-9 class A beta-lactamase complexed with compound 4 | Descriptor: | 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide, Beta-lactamase, DIMETHYL SULFOXIDE | Authors: | Nichols, D.A, Chen, Y. | Deposit date: | 2012-01-19 | Release date: | 2012-03-28 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A Beta-Lactamase J.Med.Chem., 55, 2012
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4HVA
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![BU of 4hva by Molmil](/molmil-images/mine/4hva) | |
4UA6
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![BU of 4ua6 by Molmil](/molmil-images/mine/4ua6) | |
4UA9
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![BU of 4ua9 by Molmil](/molmil-images/mine/4ua9) | |
4UA7
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![BU of 4ua7 by Molmil](/molmil-images/mine/4ua7) | |
4UAA
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![BU of 4uaa by Molmil](/molmil-images/mine/4uaa) | |
7T5S
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![BU of 7t5s by Molmil](/molmil-images/mine/7t5s) | P. aeruginosa LpxA in complex with ligand H16 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, N~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamide | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7T5R
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![BU of 7t5r by Molmil](/molmil-images/mine/7t5r) | P. aeruginosa LpxA in complex with ligand H7 | Descriptor: | 3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, GLYCEROL | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7U9B
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![BU of 7u9b by Molmil](/molmil-images/mine/7u9b) | Crystal structure of indoline 7 with KPC-2 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, [(3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-indol-1-yl][3-(trifluoromethyl)phenyl]methanone | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-10 | Release date: | 2023-03-15 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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7U8S
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![BU of 7u8s by Molmil](/molmil-images/mine/7u8s) | Crystal Structure of KPC-2 with compound 2 | Descriptor: | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Carbapenem-hydrolyzing beta-lactamase KPC | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-09 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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7U70
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![BU of 7u70 by Molmil](/molmil-images/mine/7u70) | Crystal Structure of CTX-M-14 with compound 2 | Descriptor: | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide, Beta-lactamase | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2022-03-07 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.36 Å) | Cite: | Probing the binding hot spots of KPC-2 carbapenemase using reversible tetrazole-based inhibitors To Be Published
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7T5X
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![BU of 7t5x by Molmil](/molmil-images/mine/7t5x) | P. aeruginosa LpxA in complex with ligand L6 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, Nalpha-(tert-butoxycarbonyl)-N-1H-tetrazol-5-yl-D-tryptophanamide | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7T5Z
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![BU of 7t5z by Molmil](/molmil-images/mine/7t5z) | P. aeruginosa LpxA in complex with ligand L8 | Descriptor: | (4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DI(HYDROXYETHYL)ETHER | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7T60
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![BU of 7t60 by Molmil](/molmil-images/mine/7t60) | P. aeruginosa LpxA in complex with ligand L13 | Descriptor: | (3S)-3-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, ... | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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7T61
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![BU of 7t61 by Molmil](/molmil-images/mine/7t61) | P. aeruginosa LpxA in complex with ligand L15 | Descriptor: | (3S)-3-({[(Z)-phenylmethylidene]carbamoyl}amino)-N-(1H-tetrazol-5-yl)-1-[3-(trifluoromethyl)benzoyl]-2,3-dihydro-1H-indole-3-carboxamide, ACETATE ION, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, ... | Authors: | Sacco, M, Chen, Y. | Deposit date: | 2021-12-13 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure-Based Ligand Design Targeting Pseudomonas aeruginosa LpxA in Lipid A Biosynthesis. Acs Infect Dis., 8, 2022
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6EFJ
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![BU of 6efj by Molmil](/molmil-images/mine/6efj) | Crystal structure of NDM-1 with compound 9 | Descriptor: | (2R)-2-phenyl-2-(phenylamino)-N-(1H-tetrazol-5-yl)acetamide, Metallo-beta-lactamase type 2, ZINC ION | Authors: | Akhtar, A, Chen, Y. | Deposit date: | 2018-08-16 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery. Acs Infect Dis., 5, 2019
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8BYO
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![BU of 8byo by Molmil](/molmil-images/mine/8byo) | fragment-linked stabilizer for ERa - 14-3-3 interaction (1074361) | Descriptor: | 14-3-3 protein sigma, ERalpha peptide, MAGNESIUM ION, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2023-01-18 | Release date: | 2023-08-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl., 62, 2023
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8BZW
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![BU of 8bzw by Molmil](/molmil-images/mine/8bzw) | Co-soaked stabilizers for ERa - 14-3-3 interaction (844_AZ210) | Descriptor: | 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, 4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-1-benzothiophene-2-carboximidamide, ... | Authors: | Visser, E.J, Sijbesma, E, Ottmann, C. | Deposit date: | 2022-12-15 | Release date: | 2023-08-02 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking. Angew.Chem.Int.Ed.Engl., 62, 2023
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8BYE
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![BU of 8bye by Molmil](/molmil-images/mine/8bye) | |
8BYB
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![BU of 8byb by Molmil](/molmil-images/mine/8byb) | |