7U9B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7U8S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
7U70
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![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
|
|
6UED
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ued by Molmil](/molmil-images/mine/6ued) | Apo Pseudomonas aeruginosa LpxD Structure | Descriptor: | GLYCEROL, MAGNESIUM ION, UDP-3-O-acylglucosamine N-acyltransferase | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
|
|
6UEG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ueg by Molmil](/molmil-images/mine/6ueg) | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | Descriptor: | 3-({2-[(2R)-2-carbamoyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-oxoethyl}sulfanyl)propanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, CALCIUM ION | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
|
|
6UEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uec by Molmil](/molmil-images/mine/6uec) | Pseudomonas aeruginosa LpxD Complex Structure with Ligand | Descriptor: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
|
|
6UEE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6uee by Molmil](/molmil-images/mine/6uee) | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | Descriptor: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, GLYCEROL | Authors: | Chen, Y, Kroeck, K, Sacco, M. | Deposit date: | 2019-09-20 | Release date: | 2019-11-13 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography. Sci Rep, 9, 2019
|
|
4CY2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cy2 by Molmil](/molmil-images/mine/4cy2) | Crystal structure of the KANSL1-WDR5-KANSL2 complex. | Descriptor: | KAT8 REGULATORY NSL COMPLEX SUBUNIT 1, KAT8 REGULATORY NSL COMPLEX SUBUNIT 2, WD REPEAT-CONTAINING PROTEIN 5 | Authors: | Dias, J, Brettschneider, J, Cusack, S, Kadlec, J. | Deposit date: | 2014-04-09 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex. Genes Dev., 28, 2014
|
|
4CY3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cy3 by Molmil](/molmil-images/mine/4cy3) | Crystal structure of the NSL1-WDS complex. | Descriptor: | CG4699, ISOFORM D, GLYCEROL, ... | Authors: | Dias, J, Brettschneider, J, Cusack, S, Kadlec, J. | Deposit date: | 2014-04-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex. Genes Dev., 28, 2014
|
|
4CY5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cy5 by Molmil](/molmil-images/mine/4cy5) | Crystal structure of the NSL1-WDS-NSL2 complex. | Descriptor: | CG4699, ISOFORM D, DIM GAMMA-TUBULIN 1, ... | Authors: | Dias, J, Brettschneider, J, Cusack, S, Kadlec, J. | Deposit date: | 2014-04-10 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex. Genes Dev., 28, 2014
|
|
4CY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cy1 by Molmil](/molmil-images/mine/4cy1) | Crystal structure of the KANSL1-WDR5 complex. | Descriptor: | GLYCEROL, KAT8 REGULATORY NSL COMPLEX SUBUNIT 1, WD REPEAT-CONTAINING PROTEIN 5 | Authors: | Dias, J, Brettschneider, J, Cusack, S, Kadlec, J. | Deposit date: | 2014-04-09 | Release date: | 2014-05-14 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Analysis of the Kansl1/Wdr5/Kansl2 Complex Reveals that Wdr5 is Required for Efficient Assembly and Chromatin Targeting of the Nsl Complex. Genes Dev., 28, 2014
|
|
6D1E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1e by Molmil](/molmil-images/mine/6d1e) | Crystal structure of NDM-1 complexed with compound 7 | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1k by Molmil](/molmil-images/mine/6d1k) | |
6D16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d16 by Molmil](/molmil-images/mine/6d16) | Crystal structure of KPC-2 complexed with compound 2 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(7-methoxy-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6DD1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dd1 by Molmil](/molmil-images/mine/6dd1) | |
6D15
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d15 by Molmil](/molmil-images/mine/6d15) | Crystal structure of KPC-2 complexed with compound 1 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1f by Molmil](/molmil-images/mine/6d1f) | Crystal structure of NDM-1 complexed with compound 8 | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1b by Molmil](/molmil-images/mine/6d1b) | Crystal structure of NDM-1 complexed with compound 2 | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1h by Molmil](/molmil-images/mine/6d1h) | Crystal structure of NDM-1 complexed with compound 11 | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D19
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d19 by Molmil](/molmil-images/mine/6d19) | Crystal structure of KPC-2 complexed with compound 9 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d17 by Molmil](/molmil-images/mine/6d17) | Crystal structure of KPC-2 complexed with compound 3 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(6-oxo-2H,6H-[1,3]dioxolo[4,5-g][1]benzopyran-8-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D18
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d18 by Molmil](/molmil-images/mine/6d18) | Crystal structure of KPC-2 complexed with compound 6 | Descriptor: | Carbapenem-hydrolyzing beta-lactamase KPC, GLYCEROL, [(5,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6DD0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dd0 by Molmil](/molmil-images/mine/6dd0) | Crystal structure of VIM-2 complexed with compound 8 | Descriptor: | ACETATE ION, Beta-lactamase class B VIM-2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-05-08 | Release date: | 2019-05-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1d by Molmil](/molmil-images/mine/6d1d) | Crystal structure of NDM-1 complexed with compound 6 | Descriptor: | ACETATE ION, Metallo-beta-lactamase type 2, ZINC ION, ... | Authors: | Pemberton, O.A, Chen, Y. | Deposit date: | 2018-04-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Heteroaryl Phosphonates as Noncovalent Inhibitors of Both Serine- and Metallocarbapenemases. J.Med.Chem., 62, 2019
|
|
6D1I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6d1i by Molmil](/molmil-images/mine/6d1i) | |