3QOA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qoa by Molmil](/molmil-images/mine/3qoa) | Crystal structure of a human cytochrome P450 2B6 (Y226H/K262R) in complex with the inhibitor 4-Benzylpyridine. | Descriptor: | 4-benzylpyridine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Cytochrome P450 2B6, ... | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | Deposit date: | 2011-02-09 | Release date: | 2011-09-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structures of Cytochrome P450 2B6 Bound to 4-Benzylpyridine and 4-(4-Nitrobenzyl)pyridine: Insight into Inhibitor Binding and Rearrangement of Active Site Side Chains. Mol.Pharmacol., 80, 2011
|
|
3TDA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tda by Molmil](/molmil-images/mine/3tda) | Competitive replacement of thioridazine by prinomastat in crystals of cytochrome P450 2D6 | Descriptor: | Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, Prinomastat, ... | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | Deposit date: | 2011-08-10 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.67 Å) | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding. J.Biol.Chem., 290, 2015
|
|
3TBG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tbg by Molmil](/molmil-images/mine/3tbg) | Human cytochrome P450 2D6 with two thioridazines bound in active site | Descriptor: | 10-{2-[(2R)-1-methylpiperidin-2-yl]ethyl}-2-(methylsulfanyl)-10H-phenothiazine, Cytochrome P450 2D6, GLYCEROL, ... | Authors: | Wang, A, Stout, C.D, Johnson, E.F. | Deposit date: | 2011-08-05 | Release date: | 2012-08-08 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Contributions of Ionic Interactions and Protein Dynamics to Cytochrome P450 2D6 (CYP2D6) Substrate and Inhibitor Binding. J.Biol.Chem., 290, 2015
|
|
3TMZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3tmz by Molmil](/molmil-images/mine/3tmz) | Crystal Structure of P450 2B4(H226Y) in complex with Amlodipine | Descriptor: | 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, Amlodipine, Cytochrome P450 2B4, ... | Authors: | Shah, M.B, Pascual, J, Stout, C.D, Halpert, J.R. | Deposit date: | 2011-09-01 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.248 Å) | Cite: | Conformational Adaptation of Human Cytochrome P450 2B6 and Rabbit Cytochrome P450 2B4 Revealed upon Binding Multiple Amlodipine Molecules. Biochemistry, 51, 2012
|
|
3UA5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ua5 by Molmil](/molmil-images/mine/3ua5) | |
8C8H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8c8h by Molmil](/molmil-images/mine/8c8h) | |
7XF3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7xf3 by Molmil](/molmil-images/mine/7xf3) | The structure of HLA-B*1501/BM58-66AF9 | Descriptor: | 9-mer peptide from Matrix protein 1, Beta-2-microglobulin, MHC class I antigen | Authors: | Zhao, Y.Z, Xiao, W.L, Wu, Y.N, Fan, W.F, Yue, C, Zhang, Q.X, Zhang, D.N, Yuan, X.J, Yao, S.J, Liu, S, Li, M, Wang, P.Y, Zhang, H.J, Zhang, J, Zhao, M, Zheng, X.Q, Liu, W.J, Gao, G.F, Liu, W.L. | Deposit date: | 2022-03-31 | Release date: | 2023-02-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Parallel T Cell Immunogenic Regions in Influenza B and A Viruses with Distinct Nuclear Export Signal Functions: The Balance between Viral Life Cycle and Immune Escape. J Immunol., 210, 2023
|
|
8IFQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifq by Molmil](/molmil-images/mine/8ifq) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | Descriptor: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifs by Molmil](/molmil-images/mine/8ifs) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.46 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifp by Molmil](/molmil-images/mine/8ifp) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ift by Molmil](/molmil-images/mine/8ift) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IFR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8ifr by Molmil](/molmil-images/mine/8ifr) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-19 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IGX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8igx by Molmil](/molmil-images/mine/8igx) | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
8IGY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8igy by Molmil](/molmil-images/mine/8igy) | SARS-CoV-2 3CL protease (3CLpro) 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: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | Deposit date: | 2023-02-21 | Release date: | 2023-10-18 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir. Nat Commun, 14, 2023
|
|
6O76
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6o76 by Molmil](/molmil-images/mine/6o76) | Human cytosolic Histidyl-tRNA synthetase (HisRS) with WHEP domain | Descriptor: | CHLORIDE ION, Histidine--tRNA ligase, cytoplasmic | Authors: | Kuhle, B, Yang, X.L. | Deposit date: | 2019-03-07 | Release date: | 2019-09-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.787 Å) | Cite: | CMT disease severity correlates with mutation-induced open conformation of histidyl-tRNA synthetase, not aminoacylation loss, in patient cells. Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
7WTK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wtk by Molmil](/molmil-images/mine/7wtk) | SARS-CoV-2 Omicron variant spike in complex with Fab XGv286 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of XGv286, ... | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
8JSC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8jsc by Molmil](/molmil-images/mine/8jsc) | Structure of the FSP1 protein from Human | Descriptor: | 6-HYDROXY-FLAVIN-ADENINE DINUCLEOTIDE, Ferroptosis suppressor protein 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Zhang, S.T, Jia, D. | Deposit date: | 2023-06-19 | Release date: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | FSP1 oxidizes NADPH to suppress ferroptosis. Cell Res., 33, 2023
|
|
7WTJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wtj by Molmil](/molmil-images/mine/7wtj) | SARS-CoV-2 Omicron variant spike RBD in complex with Fab XGv286 | Descriptor: | Heavy chain of XGv286, Light chain of XGv286, Spike protein S1 | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
7WTG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wtg by Molmil](/molmil-images/mine/7wtg) | SARS-CoV-2 Omicron variant spike RBD in complex with Fab XGv051 | Descriptor: | Heavy chain of XGv051, Light chain of XGv051, Spike protein S1 | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
7WTH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wth by Molmil](/molmil-images/mine/7wth) | SARS-CoV-2 Omicron variant spike RBD in complex with Fab XGv264 | Descriptor: | Heavy chain of XGv264, Light chain of XGv264, Spike protein S1 | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
7WTF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wtf by Molmil](/molmil-images/mine/7wtf) | SARS-CoV-2 Omicron variant spike in complex with Fab XGv051 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of XGv051, ... | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-14 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
7WTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7wti by Molmil](/molmil-images/mine/7wti) | SARS-CoV-2 Omicron variant spike in complex with Fab XGv264 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of XGv264, Light chain of XGv264, ... | Authors: | Wang, X, Fu, W. | Deposit date: | 2022-02-04 | Release date: | 2022-12-21 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Selection and structural bases of potent broadly neutralizing antibodies from 3-dose vaccinees that are highly effective against diverse SARS-CoV-2 variants, including Omicron sublineages. Cell Res., 32, 2022
|
|
7FAE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7fae by Molmil](/molmil-images/mine/7fae) | S protein of SARS-CoV-2 in complex bound with P36-5D2(state2) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, P36-5D2 heavy chain, ... | Authors: | Zhang, L, Wang, X, Shan, S, Zhang, S. | Deposit date: | 2021-07-06 | Release date: | 2021-12-22 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | A Potent and Protective Human Neutralizing Antibody Against SARS-CoV-2 Variants. Front Immunol, 12, 2021
|
|
7FAF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7faf by Molmil](/molmil-images/mine/7faf) | S protein of SARS-CoV-2 in complex bound with P36-5D2 (state1) | Descriptor: | P36-5D2 heavy chain, P36-5D2 light chain, Spike glycoprotein | Authors: | Zhang, L, Wang, X, Zhang, S, Shan, S. | Deposit date: | 2021-07-06 | Release date: | 2021-12-22 | Last modified: | 2022-02-16 | Method: | ELECTRON MICROSCOPY (3.69 Å) | Cite: | A Potent and Protective Human Neutralizing Antibody Against SARS-CoV-2 Variants. Front Immunol, 12, 2021
|
|
7X3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7x3m by Molmil](/molmil-images/mine/7x3m) | Crystal structure of Aldo-keto reductase 1C3 complexed with compound S07045 | Descriptor: | (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-(trifluoromethyl)phenyl]butanoic acid, Aldo-keto reductase family 1 member C3, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Jiang, J, Liu, Y, He, S, Chen, Y, Chu, X, Liu, Y, Guo, Q, Zhao, L, Feng, F, Liu, W, Zhang, X, Fang, P, Sun, H. | Deposit date: | 2022-03-01 | Release date: | 2023-03-08 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.694 Å) | Cite: | Development of Biaryl-Containing Aldo-Keto Reductase 1C3 (AKR1C3) Inhibitors for Reversing AKR1C3-Mediated Drug Resistance in Cancer Treatment. J.Med.Chem., 66, 2023
|
|