7XVE
| Human Nav1.7 mutant class-I | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | Deposit date: | 2022-05-21 | Release date: | 2022-08-10 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
7XVF
| Nav1.7 mutant class2 | Descriptor: | (2S,3R,4E)-2-(acetylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, 1,2-DIOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1-O-OCTADECYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ... | Authors: | Huang, G, Wu, Q, Li, Z, Pan, X, Yan, N. | Deposit date: | 2022-05-22 | Release date: | 2022-08-10 | Last modified: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Unwinding and spiral sliding of S4 and domain rotation of VSD during the electromechanical coupling in Na v 1.7. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
4FAD
| Design and Synthesis of a Novel Pyrrolidinyl Pyrido Pyrimidinone Derivative as a Potent Inhibitor of PI3Ka and mTOR | Descriptor: | 2-amino-6-(5-fluoro-6-methoxypyridin-3-yl)-4-methyl-8-(pyrrolidin-1-yl)pyrido[2,3-d]pyrimidin-7(8H)-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Greasley, S.E, Knighton, D.R, LaFleur Rogers, C.M. | Deposit date: | 2012-05-22 | Release date: | 2013-04-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Design and synthesis of a novel pyrrolidinyl pyrido pyrimidinone derivative as a potent inhibitor of PI3Kalpha and mTOR Bioorg.Med.Chem.Lett., 22, 2012
|
|
7VLN
| NSD2-PWWP1 domain bound with an imidazol-5-yl benzonitrile compound | Descriptor: | 4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile, Histone-lysine N-methyltransferase NSD2 | Authors: | Cao, D.Y, Li, Y.L, Li, J, Xiong, B. | Deposit date: | 2021-10-05 | Release date: | 2022-07-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.09 Å) | Cite: | Structure-Based Discovery of a Series of NSD2-PWWP1 Inhibitors. J.Med.Chem., 65, 2022
|
|
8I6Y
| Crystal structure of Arabidopsis thaliana LOX1 | Descriptor: | FE (III) ION, Linoleate 9S-lipoxygenase 1 | Authors: | Liu, X, Liu, L. | Deposit date: | 2023-01-30 | Release date: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.26 Å) | Cite: | UV-B light signal mediates stomatal closure by activating the 9-lipoxygenase pathway To Be Published
|
|
2JRH
| |
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
| 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
| 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
|
|
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
| 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
|
|
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
|
|
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
|
|
6LDZ
| Crystal structure of Rv0222 from Mycobacterium tuberculosis | Descriptor: | Probable enoyl-CoA hydratase EchA1 (Enoyl hydrase) (Unsaturated acyl-CoA hydratase) (Crotonase) | Authors: | Li, J, Ran, Y.J, Wang, L, Wu, J.H, Ge, B.X, Rao, Z.H. | Deposit date: | 2019-11-23 | Release date: | 2020-01-22 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Host-mediated ubiquitination of a mycobacterial protein suppresses immunity. Nature, 577, 2020
|
|
8J2M
| The truncated rice Na+/H+ antiporter SOS1 (1-976) in a constitutively active state | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Na+/H+ antiporter | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | Deposit date: | 2023-04-14 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter. Nat.Plants, 9, 2023
|
|
8IWO
| The rice Na+/H+ antiporter SOS1 in an auto-inhibited state | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, OsSOS1 | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | Deposit date: | 2023-03-30 | Release date: | 2023-11-22 | Last modified: | 2023-11-29 | Method: | ELECTRON MICROSCOPY (3.09 Å) | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter. Nat.Plants, 9, 2023
|
|
7JYD
| Human Liver Receptor Homolog-1 in Complex with 10CA and a Fragment of Tif2 | Descriptor: | 10-[(3aR,6R,6aR)-6-hydroxy-3-phenyl-3a-(1-phenylethenyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | Deposit date: | 2020-08-30 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis To Be Published
|
|
7JYE
| Human Liver Receptor Homolog-1 in Complex with 9ChoP and a Fragment of Tif2 | Descriptor: | 9-[(3~{a}~{R},6~{R},6~{a}~{R})-6-oxidanyl-3-phenyl-3~{a}-(1-phenylethenyl)-4,5,6,6~{a}-tetrahydro-1~{H}-pentalen-2-yl]nonyl 2-(trimethyl-$l^{4}-azanyl)ethyl hydrogen phosphate, Nuclear receptor coactivator 2, Nuclear receptor subfamily 5 group A member 2 | Authors: | D'Agostino, E.H, Mays, S.G, Ortlund, E.A. | Deposit date: | 2020-08-30 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.551 Å) | Cite: | Tapping into a phospholipid-LRH-1 axis yields a powerful anti-inflammatory agent with in vivo activity against colitis To Be Published
|
|
8HLT
| The co-crystal structure of DYRK2 with YK-2-99B | Descriptor: | (6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone, Dual specificity tyrosine-phosphorylation-regulated kinase 2 | Authors: | Shen, H.T, Xiao, Y.B, Yuan, K, Yang, P, Li, Q.N. | Deposit date: | 2022-12-01 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Discovery of Potent DYRK2 Inhibitors with High Selectivity, Great Solubility, and Excellent Safety Properties for the Treatment of Prostate Cancer. J.Med.Chem., 66, 2023
|
|
7CR5
| |
7FAJ
| CARM1 bound with compound 43 | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-phenylazanyl-pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | Authors: | Cao, D.Y, Li, J, Xiong, B. | Deposit date: | 2021-07-06 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2450726 Å) | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy. J.Med.Chem., 64, 2021
|
|
7FAI
| CARM1 bound with compound 9 | Descriptor: | Histone-arginine methyltransferase CARM1, N'-[[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenyl]methyl]-N-methyl-ethane-1,2-diamine | Authors: | Cao, D.Y, Li, J, Xiong, B. | Deposit date: | 2021-07-06 | Release date: | 2021-11-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.09749269 Å) | Cite: | Structure-Based Discovery of Potent CARM1 Inhibitors for Solid Tumor and Cancer Immunology Therapy. J.Med.Chem., 64, 2021
|
|
7TOU
| |
7TOV
| |
7TOX
| |