7K5S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k5s by Molmil](/molmil-images/mine/7k5s) | Bst DNA polymerase I time-resolved structure, 4 hr post dATP and dCTP addition | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*CP*AP*CP*GP*TP*A)-3'), DNA (5'-D(P*AP*CP*GP*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*C)-3'), DNA polymerase I, ... | Authors: | Chim, N, Meza, R.A, Trinh, A.M, Chaput, J.C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Following replicative DNA synthesis by time-resolved X-ray crystallography. Nat Commun, 12, 2021
|
|
7K5O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k5o by Molmil](/molmil-images/mine/7k5o) | Bst DNA polymerase I time-resolved structure, 1 min post dATP addition | Descriptor: | DNA (5'-D(*GP*CP*GP*AP*TP*CP*AP*CP*GP*T)-3'), DNA (5'-D(P*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*CP*A)-3'), DNA polymerase I, ... | Authors: | Chim, N, Meza, R.A, Trinh, A.M, Chaput, J.C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | Following replicative DNA synthesis by time-resolved X-ray crystallography. Nat Commun, 12, 2021
|
|
7K5R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k5r by Molmil](/molmil-images/mine/7k5r) | Bst DNA polymerase I time-resolved structure, 120 min post dATP addition | Descriptor: | DNA (5'-D(P*GP*CP*GP*AP*TP*CP*AP*CP*GP*TP*A)-3'), DNA (5'-D(P*GP*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*CP*A)-3'), DNA polymerase I, ... | Authors: | Chim, N, Meza, R.A, Trinh, A.M, Chaput, J.C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Following replicative DNA synthesis by time-resolved X-ray crystallography. Nat Commun, 12, 2021
|
|
7K5Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k5q by Molmil](/molmil-images/mine/7k5q) | Bst DNA polymerase I time-resolved structure, 8 min post dATP addition | Descriptor: | 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, DNA (5'-D(P*G*CP*GP*AP*TP*CP*AP*CP*GP*T)-3'), DNA (5'-D(P*GP*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*CP*A)-3'), ... | Authors: | Chim, N, Meza, R.A, Trinh, A.M, Chaput, J.C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Following replicative DNA synthesis by time-resolved X-ray crystallography. Nat Commun, 12, 2021
|
|
7K5T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7k5t by Molmil](/molmil-images/mine/7k5t) | Bst DNA polymerase I time-resolved structure, 25.5 hr post dATP and dCTP addition | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(P*CP*GP*AP*TP*CP*AP*CP*GP*TP*A)-3'), DNA (5'-D(P*CP*GP*TP*AP*CP*GP*TP*GP*AP*TP*CP*GP*C)-3'), ... | Authors: | Chim, N, Meza, R.A, Trinh, A.M, Chaput, J.C. | Deposit date: | 2020-09-17 | Release date: | 2021-03-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Following replicative DNA synthesis by time-resolved X-ray crystallography. Nat Commun, 12, 2021
|
|
7L05
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7l05 by Molmil](/molmil-images/mine/7l05) | Complex of novel maytansinoid M24 bound to T2R-TTL (two tubulin alpha/beta heterodimers, RB3 stathmin-like domain, and tubulin tyrosine ligase) | Descriptor: | (1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl (2S)-2-{methyl[3-(methylamino)propanoyl]amino}propanoate (non-preferred name), 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | Authors: | Franklin, M.C. | Deposit date: | 2020-12-11 | Release date: | 2021-12-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | A Biparatopic Antibody-Drug Conjugate to Treat MET-Expressing Cancers, Including Those that Are Unresponsive to MET Pathway Blockade. Mol.Cancer Ther., 20, 2021
|
|
7SSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ssc by Molmil](/molmil-images/mine/7ssc) | |
3IG1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ig1 by Molmil](/molmil-images/mine/3ig1) | HIV-1 Reverse Transcriptase with the Inhibitor beta-Thujaplicinol Bound at the RNase H Active Site | Descriptor: | 2,7-dihydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one, HIV-1 Reverse Transcriptase p51 subunit, HIV-1 Reverse Transcriptase p66 subunit, ... | Authors: | Himmel, D.M, Maegley, K.A, Pauly, T.A, Arnold, E. | Deposit date: | 2009-07-27 | Release date: | 2010-01-26 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure of HIV-1 reverse transcriptase with the inhibitor beta-Thujaplicinol bound at the RNase H active site. Structure, 17, 2009
|
|
5F9P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5f9p by Molmil](/molmil-images/mine/5f9p) | Crystal structure study of anthrone oxidase-like protein | Descriptor: | Anthrone oxidase-like protein, GLYCEROL | Authors: | Gao, X, Wu, D, Fan, K, Liu, Z.-J. | Deposit date: | 2015-12-10 | Release date: | 2016-12-14 | Last modified: | 2018-07-18 | Method: | X-RAY DIFFRACTION (2.078 Å) | Cite: | Structure and Function of a C-C Bond Cleaving Oxygenase in Atypical Angucycline Biosynthesis ACS Chem. Biol., 12, 2017
|
|
5Y6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5y6n by Molmil](/molmil-images/mine/5y6n) | Zika virus helicase in complex with ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Helicase domain from Genome polyprotein, MANGANESE (II) ION | Authors: | Yang, X.Y, Chen, C, Tian, H.L, Chi, H, Mu, Z.Y, Zhang, T.Q, Yang, K.L, Zhao, Q, Liu, X.H, Wang, Z.F, Ji, X.Y, Yang, H.T. | Deposit date: | 2017-08-12 | Release date: | 2018-07-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.571 Å) | Cite: | Mechanism of ATP hydrolysis by the Zika virus helicase. FASEB J., 32, 2018
|
|
8WY7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wy7 by Molmil](/molmil-images/mine/8wy7) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 22 | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 4 | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
|
|
8WY3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wy3 by Molmil](/molmil-images/mine/8wy3) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 21 | Descriptor: | Bromodomain-containing protein 4, ~{N}-cyclopropyl-2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]ethanamide | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
|
|
8WYG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wyg by Molmil](/molmil-images/mine/8wyg) | Crystal Structure of the second bromodomain of human BRD2 in complex with the inhibitor 22 | Descriptor: | 2-[[5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-2-oxidanylidene-pyridin-4-yl]amino]-~{N}-(4-oxidanylcyclohexyl)ethanamide, Bromodomain-containing protein 2 | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
|
|
8WXY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wxy by Molmil](/molmil-images/mine/8wxy) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor 23 | Descriptor: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | Authors: | Xu, H, Zhao, X, Shen, H, Xu, Y, Wu, X. | Deposit date: | 2023-10-30 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Discovery of Novel Phenoxyaryl Pyridones as Bromodomain and Extra-Terminal Domain (BET) Inhibitors with High Selectivity for the Second Bromodomain (BD2) to Potentially Treat Acute Myeloid Leukemia. J.Med.Chem., 67, 2024
|
|
5Y6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5y6m by Molmil](/molmil-images/mine/5y6m) | Zika virus helicase in complex with ADP-AlF3 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, Helicase domain from Genome polyprotein, ... | Authors: | Yang, X.Y, Chen, C, Tian, H.L, Chi, H, Mu, Z.Y, Zhang, T.Q, Yang, K.L, Zhao, Q, Liu, X.H, Wang, Z.F, Ji, X.Y, Yang, H.T. | Deposit date: | 2017-08-12 | Release date: | 2018-07-04 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.002 Å) | Cite: | Mechanism of ATP hydrolysis by the Zika virus helicase. FASEB J., 32, 2018
|
|
3HHU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hhu by Molmil](/molmil-images/mine/3hhu) | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | Descriptor: | Heat shock protein HSP 90-alpha, ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate | Authors: | Adler, M, Whitlow, M. | Deposit date: | 2009-05-17 | Release date: | 2009-07-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Potent triazolothione inhibitor of heat-shock protein-90. Chem.Biol.Drug Des., 74, 2009
|
|
8H3G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h3g by Molmil](/molmil-images/mine/8h3g) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) E166V Mutant in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h6i by Molmil](/molmil-images/mine/8h6i) | The crystal structure of SARS-CoV-2 3C-like protease Double Mutant (L50F and E166V) in complex with a traditional Chinese Medicine Inhibitors | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase nsp5 | Authors: | Lin, M, Liu, X. | Deposit date: | 2022-10-17 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H7K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h7k by Molmil](/molmil-images/mine/8h7k) | |
8H5F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h5f by Molmil](/molmil-images/mine/8h5f) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) L167F Mutant in Complex with Inhibitor 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: | Lin, M, Liu, X. | Deposit date: | 2022-10-13 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H3L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h3l by Molmil](/molmil-images/mine/8h3l) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor Enstrelvir | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | Authors: | Wang, H, Lin, M, Duan, Y, Zhang, X, Zhou, H, Bian, Q, Liu, X, Rao, Z, Yang, H. | Deposit date: | 2022-10-08 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H51
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h51 by Molmil](/molmil-images/mine/8h51) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (T21I and E166V) in Complex with Inhibitor 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: | Lin, M, Liu, X. | Deposit date: | 2022-10-11 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H5P
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h5p by Molmil](/molmil-images/mine/8h5p) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) Double Mutant (L50F and E166V) in Complex with Inhibitor 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: | Lin, M, Liu, X. | Deposit date: | 2022-10-13 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H6N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h6n by Molmil](/molmil-images/mine/8h6n) | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) in complex with protease inhibitor 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, 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide, 3C-like proteinase nsp5 | Authors: | Lin, M, Liu, X. | Deposit date: | 2022-10-18 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|
8H57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8h57 by Molmil](/molmil-images/mine/8h57) | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) A193P Mutant in Complex with Inhibitor 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: | Lin, M, Liu, X. | Deposit date: | 2022-10-12 | Release date: | 2023-10-11 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir. Nature, 622, 2023
|
|