7W2S
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![BU of 7w2s by Molmil](/molmil-images/mine/7w2s) | Crystal structure of TxGH116 E730A mutant from Thermoanaerobacterium xylanolyticum with glucose | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116. Catalysts, 12, 2022
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7W2W
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![BU of 7w2w by Molmil](/molmil-images/mine/7w2w) | Crystal structure of TxGH116 R786K mutant from Thermoanaerobacterium xylanolyticum with glucose | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116. Catalysts, 12, 2022
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7W2T
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![BU of 7w2t by Molmil](/molmil-images/mine/7w2t) | Crystal structure of TxGH116 E730Q mutant from Thermoanaerobacterium xylanolyticum with glucose | Descriptor: | CALCIUM ION, GLYCEROL, Glucosylceramidase, ... | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116. Catalysts, 12, 2022
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7W2V
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![BU of 7w2v by Molmil](/molmil-images/mine/7w2v) | Crystal structure of TxGH116 R786A mutant from Thermoanaerobacterium xylanolyticum with glucose | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, GLYCEROL, ... | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116. Catalysts, 12, 2022
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7W2X
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![BU of 7w2x by Molmil](/molmil-images/mine/7w2x) | Crystal structure of TxGH116 R786K mutant from Thermoanaerobacterium xylanolyticum | Descriptor: | CALCIUM ION, GLYCEROL, Glucosylceramidase, ... | Authors: | Huang, M, Pengthaisong, S, Charoenwattanasatien, R, Jitonnom, J, Ketudat Cairns, J.R. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Systematic Functional and Computational Analysis of Glucose-Binding Residues in Glycoside Hydrolase Family GH116. Catalysts, 12, 2022
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4PQZ
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![BU of 4pqz by Molmil](/molmil-images/mine/4pqz) | |
7D12
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![BU of 7d12 by Molmil](/molmil-images/mine/7d12) | NMR solution structures of CAG RNA-DB213 binding complex | Descriptor: | N'-{(Z)-amino[4-(amino{[3-(dimethylammonio)propyl]iminio}methyl)phenyl]methylidene}-N,N-dimethylpropane-1,3-diaminium, RNA (5'-R(*GP*CP*AP*GP*CP*AP*GP*CP*UP*UP*CP*GP*GP*CP*AP*GP*CP*AP*GP*C)-3'), SODIUM ION | Authors: | Chan, H.Y.E, Guo, P. | Deposit date: | 2020-09-12 | Release date: | 2021-05-12 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | CAG RNAs induce DNA damage and apoptosis by silencing NUDT16 expression in polyglutamine degeneration. Proc.Natl.Acad.Sci.USA, 118, 2021
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6CB6
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![BU of 6cb6 by Molmil](/molmil-images/mine/6cb6) | |
6W2J
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![BU of 6w2j by Molmil](/molmil-images/mine/6w2j) | CPS1 bound to allosteric inhibitor H3B-374 | Descriptor: | (2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone, 1,2-ETHANEDIOL, Carbamoyl-phosphate synthase [ammonia], ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2020-03-05 | Release date: | 2021-01-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. Acs Med.Chem.Lett., 11, 2020
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8IFQ
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![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
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8IFP
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![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
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8IFS
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![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
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8IFT
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![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
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8IFR
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![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
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8IGX
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![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
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8IGY
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![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
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6DCX
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![BU of 6dcx by Molmil](/molmil-images/mine/6dcx) | iASPP-PP-1c structure and targeting of p53 | Descriptor: | RelA-associated inhibitor, Serine/threonine-protein phosphatase PP1-alpha catalytic subunit | Authors: | Glover, J.N.M, Zhou, Y, Edwards, R.A. | Deposit date: | 2018-05-08 | Release date: | 2019-05-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.408 Å) | Cite: | Flexible Tethering of ASPP Proteins Facilitates PP-1c Catalysis. Structure, 27, 2019
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6UEL
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![BU of 6uel by Molmil](/molmil-images/mine/6uel) | CPS1 bound to allosteric inhibitor H3B-193 | Descriptor: | Carbamoyl-phosphate synthase [ammonia], mitochondrial, N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide, ... | Authors: | Larsen, N.A, Nguyen, T.V. | Deposit date: | 2019-09-21 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small Molecule Inhibition of CPS1 Activity through an Allosteric Pocket. Cell Chem Biol, 27, 2020
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5SYB
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![BU of 5syb by Molmil](/molmil-images/mine/5syb) | Crystal structure of human PHF5A | Descriptor: | 1,2-ETHANEDIOL, PHD finger-like domain-containing protein 5A, ZINC ION | Authors: | Tsai, J.H.C, Teng, T, Zhu, P, Fekkes, P, Larsen, N.A. | Deposit date: | 2016-08-10 | Release date: | 2016-09-07 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Splicing modulators act at the branch point adenosine binding pocket defined by the PHF5A-SF3b complex. Nat Commun, 8, 2017
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8JGG
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![BU of 8jgg by Molmil](/molmil-images/mine/8jgg) | CryoEM structure of Gi-coupled MRGPRX1 with peptide agonist BAM8-22 | Descriptor: | BAM8-22, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Sun, J.P, Xu, H.E, Ynag, F, Liu, Z.M, Guo, L.L, Zhang, Y.M, Fang, G.X, Tie, L, Zhuang, Y.M, Xue, C.Y. | Deposit date: | 2023-05-20 | Release date: | 2024-01-10 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Ligand recognition and G protein coupling of the human itch receptor MRGPRX1. Nat Commun, 14, 2023
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8JGB
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![BU of 8jgb by Molmil](/molmil-images/mine/8jgb) | CryoEM structure of Gi-coupled MRGPRX1 with peptide agonist CNF-Tx2 | Descriptor: | Conorfamide-Tx2, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Sun, J.P, Xu, H.E, Yang, F, Liu, Z.M, Guo, L.L, Zhang, Y.M, Fang, G.X, Tie, L, Zhuang, Y.M, Xue, C.Y. | Deposit date: | 2023-05-20 | Release date: | 2024-01-10 | Method: | ELECTRON MICROSCOPY (2.84 Å) | Cite: | Ligand recognition and G protein coupling of the human itch receptor MRGPRX1. Nat Commun, 14, 2023
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8JGF
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![BU of 8jgf by Molmil](/molmil-images/mine/8jgf) | CryoEM structure of Gq-coupled MRGPRX1 with peptide agonist BAM8-22 | Descriptor: | BAM8-22, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | Authors: | Sun, J.P, Xu, H.E, Yang, F, Liu, Z.M, Guo, L.L, Zhang, Y.M, Fang, G.X, Tie, L, Zhuang, Y.M, Xue, C.Y. | Deposit date: | 2023-05-20 | Release date: | 2024-01-10 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Ligand recognition and G protein coupling of the human itch receptor MRGPRX1. Nat Commun, 14, 2023
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7RGT
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![BU of 7rgt by Molmil](/molmil-images/mine/7rgt) | The crystal structure of RocC, containing FinO domain, 1-126 | Descriptor: | Repressor of competence, RNA Chaperone, SULFATE ION | Authors: | Kim, H.J, Edwards, R.A, Glover, J.N.M. | Deposit date: | 2021-07-15 | Release date: | 2022-11-09 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structural basis for recognition of transcriptional terminator structures by ProQ/FinO domain RNA chaperones. Nat Commun, 13, 2022
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7RGS
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![BU of 7rgs by Molmil](/molmil-images/mine/7rgs) | The crystal structure of RocC, containing FinO domain, 24-126 | Descriptor: | Repressor of competence, RNA Chaperone | Authors: | Kim, H.J, Edwards, R.A, Glover, J.N.M. | Deposit date: | 2021-07-15 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis for recognition of transcriptional terminator structures by ProQ/FinO domain RNA chaperones. Nat Commun, 13, 2022
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7RGU
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![BU of 7rgu by Molmil](/molmil-images/mine/7rgu) | |