8BZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bzp by Molmil](/molmil-images/mine/8bzp) | JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-12-15 | Release date: | 2023-08-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem., 66, 2023
|
|
8C8J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c8j by Molmil](/molmil-images/mine/8c8j) | Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP | Descriptor: | 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, CHLORIDE ION, ... | Authors: | Nichols, C.E, Walpole, T.B, Baldwin, E. | Deposit date: | 2023-01-20 | Release date: | 2023-12-20 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures, functions and adaptations of the human LINE-1 ORF2 protein. Nature, 626, 2024
|
|
8CND
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8cnd by Molmil](/molmil-images/mine/8cnd) | Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA | Descriptor: | ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase | Authors: | Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. | Deposit date: | 2023-02-22 | Release date: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.972 Å) | Cite: | Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA To Be Published
|
|
8BCX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8bcx by Molmil](/molmil-images/mine/8bcx) | |
8DGB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dgb by Molmil](/molmil-images/mine/8dgb) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Q192T Mutant in Complex with Inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-23 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8D4L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d4l by Molmil](/molmil-images/mine/8d4l) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-02 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. Biorxiv, 2022
|
|
8DD1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dd1 by Molmil](/molmil-images/mine/8dd1) | SARS-CoV-2 Main Protease (Mpro) H164N Mutant in Complex with Inhibitor GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8DFN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dfn by Molmil](/molmil-images/mine/8dfn) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H164N Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Butler, S.G, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8DCZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dcz by Molmil](/molmil-images/mine/8dcz) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) M165Y Mutant in Complex with Nirmatrelvir | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8D4K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d4k by Molmil](/molmil-images/mine/8d4k) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant in Complex with Inhibitor GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-02 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. Biorxiv, 2022
|
|
8D4M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d4m by Molmil](/molmil-images/mine/8d4m) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant in Complex with Inhibitor GC376 | Descriptor: | (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-02 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. Biorxiv, 2022
|
|
8D4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d4j by Molmil](/molmil-images/mine/8d4j) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-02 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. Biorxiv, 2022
|
|
8DFE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dfe by Molmil](/molmil-images/mine/8dfe) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-22 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8DD9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8dd9 by Molmil](/molmil-images/mine/8dd9) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144L Mutant in Complex with Inhibitor GC376 | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Jacobs, L.M.C, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-17 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Naturally Occurring Mutations of SARS-CoV-2 Main Protease Confer Drug Resistance to Nirmatrelvir. Acs Cent.Sci., 9, 2023
|
|
8D4N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8d4n by Molmil](/molmil-images/mine/8d4n) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166Q Mutant | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | Deposit date: | 2022-06-02 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir. Biorxiv, 2022
|
|
4D10
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d10 by Molmil](/molmil-images/mine/4d10) | Crystal structure of the COP9 signalosome | Descriptor: | COP9 SIGNALOSOME COMPLEX SUBUNIT 1, COP9 SIGNALOSOME COMPLEX SUBUNIT 2, COP9 SIGNALOSOME COMPLEX SUBUNIT 3, ... | Authors: | Bunker, R.D, Lingaraju, G.M, Thoma, N.H. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Crystal Structure of the Human Cop9 Signalosome Nature, 512, 2014
|
|
4D9J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d9j by Molmil](/molmil-images/mine/4d9j) | |
4D18
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4d18 by Molmil](/molmil-images/mine/4d18) | Crystal structure of the COP9 signalosome | Descriptor: | COP9 SIGNALOSOME COMPLEX SUBUNIT 1, COP9 SIGNALOSOME COMPLEX SUBUNIT 2, COP9 SIGNALOSOME COMPLEX SUBUNIT 3, ... | Authors: | Bunker, R.D, Lingaraju, G.M, Thoma, N.H. | Deposit date: | 2014-05-01 | Release date: | 2014-07-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (4.08 Å) | Cite: | Crystal Structure of the Human Cop9 Signalosome Nature, 512, 2014
|
|
4DDF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ddf by Molmil](/molmil-images/mine/4ddf) | Computationally Designed Self-assembling Octahedral Cage protein, O333, Crystallized in space group P4 | Descriptor: | CHLORIDE ION, Propanediol utilization polyhedral body protein PduT, SULFATE ION | Authors: | Sawaya, M.R, King, N.P, Sheffler, W, Baker, D, Yeates, T.O. | Deposit date: | 2012-01-18 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Computational design of self-assembling protein nanomaterials with atomic level accuracy. Science, 336, 2012
|
|
4DPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dpi by Molmil](/molmil-images/mine/4dpi) | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | Descriptor: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | Authors: | Lindberg, J, Borkakoti, N, Derbyshire, D. | Deposit date: | 2012-02-13 | Release date: | 2012-07-11 | Last modified: | 2013-01-02 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes. Bioorg.Med.Chem., 20, 2012
|
|
4DKY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dky by Molmil](/molmil-images/mine/4dky) | Crystal structure Analysis of N terminal region containing the dimerization domain and DNA binding domain of HU protein(Histone like protein-DNA binding) from Mycobacterium tuberculosis [H37Ra] | Descriptor: | DNA-binding protein HU homolog, MANGANESE (II) ION | Authors: | Bhowmick, T, Ramagopal, U.A, Ghosh, S, Nagaraja, V, Ramakumar, S. | Deposit date: | 2012-02-05 | Release date: | 2013-02-06 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.478 Å) | Cite: | Targeting Mycobacterium tuberculosis nucleoid-associated protein HU with structure-based inhibitors Nat Commun, 5, 2014
|
|
4DI1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4di1 by Molmil](/molmil-images/mine/4di1) | |
4DLP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dlp by Molmil](/molmil-images/mine/4dlp) | |
4DNG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dng by Molmil](/molmil-images/mine/4dng) | Crystal structure of putative aldehyde dehydrogenase from Bacillus subtilis subsp. subtilis str. 168 | Descriptor: | Uncharacterized aldehyde dehydrogenase AldY | Authors: | Malashkevich, V.N, Bhosle, R, Toro, R, Seidel, R, Almo, S.C, New York Structural Genomics Research Consortium (NYSGRC) | Deposit date: | 2012-02-08 | Release date: | 2012-02-22 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Crystal structure of putative aldehyde dehydrogenase from Bacillus subtilis subsp. subtilis str. 168 To be Published
|
|
4DVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4dvf by Molmil](/molmil-images/mine/4dvf) | Crystal structure of BACE1 with its inhibitor | Descriptor: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | Authors: | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | Deposit date: | 2012-02-23 | Release date: | 2013-01-16 | Last modified: | 2021-09-15 | Method: | X-RAY DIFFRACTION (1.803 Å) | Cite: | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
|
|