7RVV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rvv by Molmil](/molmil-images/mine/7rvv) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI22 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
7RVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rvq by Molmil](/molmil-images/mine/7rvq) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI16 | Descriptor: | 3C-like proteinase, N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
7RVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rvx by Molmil](/molmil-images/mine/7rvx) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI24 | Descriptor: | 3C-like proteinase, benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
7RVN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rvn by Molmil](/molmil-images/mine/7rvn) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI12 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methylidene-L-norvalinamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
7RVY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rvy by Molmil](/molmil-images/mine/7rvy) | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI25 | Descriptor: | 3C-like proteinase, O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide | Authors: | Yang, K, Liu, W. | Deposit date: | 2021-08-19 | Release date: | 2022-07-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | A multi-pronged evaluation of aldehyde-based tripeptidyl main protease inhibitors as SARS-CoV-2 antivirals. Eur.J.Med.Chem., 240, 2022
|
|
3U0A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3u0a by Molmil](/molmil-images/mine/3u0a) | Crystal structure of an Acyl-CoA thioesterase II TesB2 from Mycobacterium marinum | Descriptor: | Acyl-CoA thioesterase II TesB2, GLYCEROL, SODIUM ION, ... | Authors: | Arakaki, T.L, Staker, B.L, Clifton, M.C, Sankaran, B, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | Deposit date: | 2011-09-28 | Release date: | 2011-10-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Increasing the structural coverage of tuberculosis drug targets. Tuberculosis (Edinb), 95, 2015
|
|
6W30
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w30 by Molmil](/molmil-images/mine/6w30) | Protein Tyrosine Phosphatase 1B Bound to Amorphadiene | Descriptor: | Amorphadiene, GLYCEROL, MAGNESIUM ION, ... | Authors: | Sarkar, A, Kim, E.Y, Hongdusit, A, Sankaran, B, Fox, J. | Deposit date: | 2020-03-08 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products. Acs Synth Biol, 10, 2021
|
|
6WMK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6wmk by Molmil](/molmil-images/mine/6wmk) | Crystal structure of beta sheet heterodimer LHD29 | Descriptor: | Beta sheet heterodimer LHD29 - Chain A, Beta sheet heterodimer LHD29 - Chain B | Authors: | Bera, A.K, Sahtoe, D.D, Kang, A, Sankaran, B, Baker, D. | Deposit date: | 2020-04-21 | Release date: | 2021-11-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Reconfigurable asymmetric protein assemblies through implicit negative design. Science, 375, 2022
|
|
6XNS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xns by Molmil](/molmil-images/mine/6xns) | C3_crown-05 | Descriptor: | C3_crown-05 | Authors: | Bick, M.J, Hsia, Y, Sankaran, B, Baker, D. | Deposit date: | 2020-07-04 | Release date: | 2020-12-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Design of multi-scale protein complexes by hierarchical building block fusion. Nat Commun, 12, 2021
|
|
6XT4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6xt4 by Molmil](/molmil-images/mine/6xt4) | |
7LFO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7lfo by Molmil](/molmil-images/mine/7lfo) | Protein Tyrosine Phosphatase 1B | Descriptor: | MAGNESIUM ION, Tyrosine-protein phosphatase non-receptor type 1 | Authors: | Sarkar, A, Kim, E.Y, Hongdusit, A, Sankaran, B, Fox, J.M. | Deposit date: | 2021-01-18 | Release date: | 2021-05-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Microbially Guided Discovery and Biosynthesis of Biologically Active Natural Products. Acs Synth Biol, 10, 2021
|
|
7SKN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7skn by Molmil](/molmil-images/mine/7skn) | |
7SKP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7skp by Molmil](/molmil-images/mine/7skp) | |
7SKO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7sko by Molmil](/molmil-images/mine/7sko) | De novo synthetic protein DIG8-CC (orthogonal space group) | Descriptor: | De novo synthetic protein DIG8-CC, MAGNESIUM ION | Authors: | Mendes, S.R, Eckhard, U, Marcos, E, Gomis-Ruth, F.X. | Deposit date: | 2021-10-21 | Release date: | 2022-10-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | De novo design of immunoglobulin-like domains Nat Commun, 13, 2022
|
|
4ZRU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4zru by Molmil](/molmil-images/mine/4zru) | X-ray crystal structure of Lymnaea stagnalis acetylcholine binding protein (Ls-AChBP) in complex with 3-[2-[(2S)-pyrrolidin-2-yl]ethynyl]pyridine (TI-5180) | Descriptor: | 3-[(2S)-pyrrolidin-2-ylethynyl]pyridine, Acetylcholine-binding protein, PHOSPHATE ION | Authors: | Bobango, J, Sankaran, B, Park, J.F, Wu, J, Talley, T.T. | Deposit date: | 2015-05-12 | Release date: | 2015-05-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Comparisons of Binding Affinities for Neuronal Nicotinic Receptors (NNRs) and AChBPs, and Structural Features of a High-Affinity, Non-selective NNR Ligand-AChBP Co-crystal Structure To be Published
|
|
3STH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3sth by Molmil](/molmil-images/mine/3sth) | Crystal structure of glyceraldehyde-3-phosphate dehydrogenase from Toxoplasma gondii | Descriptor: | 1,2-ETHANEDIOL, Glyceraldehyde-3-phosphate dehydrogenase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Seattle Structural Genomics Center for Infectious Disease (SSGCID), Staker, B.L, Edwards, T.E, Sankaran, B. | Deposit date: | 2011-07-10 | Release date: | 2011-08-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Membrane skeletal association and post-translational allosteric regulation of Toxoplasma gondii GAPDH1. Mol.Microbiol., 103, 2017
|
|
3UNO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uno by Molmil](/molmil-images/mine/3uno) | |
7JH5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jh5 by Molmil](/molmil-images/mine/7jh5) | Co-LOCKR: de novo designed protein switch | Descriptor: | Co-LOCKR: de novo designed protein switch | Authors: | Bick, M.J, Lajoie, M.J, Boyken, S.E, Sankaran, B, Baker, D. | Deposit date: | 2020-07-20 | Release date: | 2020-09-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.103 Å) | Cite: | Designed protein logic to target cells with precise combinations of surface antigens. Science, 369, 2020
|
|
4F6Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f6z by Molmil](/molmil-images/mine/4f6z) | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-b-lactamase active site | Descriptor: | Beta-lactamase, CITRATE ANION, ZINC ION | Authors: | Horton, L.B, Shanker, S, Sankaran, B, Mikulski, R, Brown, N.G, Phillips, K, Lykissa, E, Prasad, B.V.V, Palzkill, T.G. | Deposit date: | 2012-05-15 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-beta-lactamase active site Antimicrob.Agents Chemother., 56, 2012
|
|
4EZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ez1 by Molmil](/molmil-images/mine/4ez1) | Crystal structure of acetylcholine binding protein (AChBP) from Aplysia Californica in complex with alpha-conotoxin BuIA | Descriptor: | Alpha-conotoxin BuIA, MANGANESE (II) ION, Soluble acetylcholine receptor | Authors: | Talley, T.T, Reger, A.S, Kim, C, Sankaran, B, Ho, K, Taylor, P, McIntosh, J.M. | Deposit date: | 2012-05-02 | Release date: | 2013-05-08 | Last modified: | 2013-06-19 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Pairwise interaction of alpha-conotoxin BuIA Pro6 with the beta subunit of nicotinic acetylcholine receptor To be Published
|
|
4F6H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4f6h by Molmil](/molmil-images/mine/4f6h) | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-b-lactamase active site | Descriptor: | Beta-lactamase, PHOSPHATE ION, SULFATE ION, ... | Authors: | Horton, L.B, Shanker, S, Sankaran, B, Mikulski, R, Brown, N.G, Phillips, K, Lykissa, E, Prasad, B.V.V, Palzkill, T.G. | Deposit date: | 2012-05-14 | Release date: | 2013-03-27 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.744 Å) | Cite: | Mutagenesis of zinc ligand residue Cys221 reveals plasticity in the IMP-1 metallo-beta-lactamase active site Antimicrob.Agents Chemother., 56, 2012
|
|