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9CR2
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BU of 9cr2 by Molmil
TRiC-ADP-C1
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2024-07-20
公開日2025-01-22
最終更新日2025-05-28
実験手法ELECTRON MICROSCOPY (4.8 Å)
主引用文献The conformational landscape of TRiC ring-opening and its underlying stepwise mechanism revealed by cryo-EM.
Qrb Discov, 6, 2025
9CS4
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BU of 9cs4 by Molmil
TRiC-ADP-S3
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2024-07-23
公開日2025-01-22
最終更新日2025-05-21
実験手法ELECTRON MICROSCOPY (6.8 Å)
主引用文献The conformational landscape of TRiC ring-opening and its underlying stepwise mechanism revealed by cryo-EM.
Qrb Discov, 6, 2025
9CS6
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BU of 9cs6 by Molmil
TRiC-ADP-S5 state is a conformation when TRiC incubated in 1 mM ADP
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2024-07-23
公開日2025-01-22
最終更新日2025-03-26
実験手法ELECTRON MICROSCOPY (4.1 Å)
主引用文献The conformational landscape of TRiC ring-opening and its underlying stepwise mechanism revealed by cryo-EM.
Qrb Discov, 6, 2025
8WVB
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BU of 8wvb by Molmil
Crystal structure of Lsd18 mutant S195M
分子名称: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Putative epoxidase LasC
著者Liu, N, Xiao, H.L, Chen, X.
登録日2023-10-23
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Simultaneous Improvement in the Thermostability and Catalytic Activity of Epoxidase Lsd18 for the Synthesis of Lasalocid A.
Int J Mol Sci, 24, 2023
8WVF
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BU of 8wvf by Molmil
Crystal structure of Lsd18 mutant T189M and S195M
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Putative epoxidase LasC
著者Liu, N, Xiao, H.L, Chen, X.
登録日2023-10-23
公開日2023-12-13
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (3.757 Å)
主引用文献Simultaneous Improvement in the Thermostability and Catalytic Activity of Epoxidase Lsd18 for the Synthesis of Lasalocid A.
Int J Mol Sci, 24, 2023
6VLU
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BU of 6vlu by Molmil
Factor XIa in complex with compound 7
分子名称: CITRIC ACID, Coagulation factor XIa light chain, N-cyclohexyl-D-leucyl-N-[(1-aminoisoquinolin-6-yl)methyl]-4,4-difluoro-L-prolinamide
著者Lesburg, C.A, Fradera, X.
登録日2020-01-27
公開日2020-05-06
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
6VLM
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BU of 6vlm by Molmil
Core Catalytic Domain of HIV Integrase in complex with virtual screening hit
分子名称: Integrase, [3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
著者Klein, D.J, Sanders, J.M.
登録日2020-01-24
公開日2020-05-13
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
6VLV
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BU of 6vlv by Molmil
Factor XIa in complex with compound 11
分子名称: 1-carbamimidamido-4-chloro-N-[(2R)-3-methyl-1-(morpholin-4-yl)-1-oxobutan-2-yl]isoquinoline-7-sulfonamide, CITRATE ANION, Coagulation factor XIa light chain
著者Lesburg, C.A.
登録日2020-01-27
公開日2020-05-06
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.72 Å)
主引用文献Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery.
J.Chem.Inf.Model., 60, 2020
4O0U
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BU of 4o0u by Molmil
Crystal structures of human kinase Aurora A
分子名称: ADENOSINE, Aurora kinase A
著者Wang, J, Zhang, L, Ding, J.
登録日2013-12-14
公開日2014-12-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Functional Role of Conserved HxD-histidine in the Catalytic Core of Protein Kinases
To be Published
4O0S
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BU of 4o0s by Molmil
Crystal structures of human kinase Aurora A
分子名称: ADENOSINE, Aurora kinase A
著者Wang, J, Zhang, L, Ding, J.
登録日2013-12-14
公開日2014-12-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Functional Role of Conserved HxD-histidine in the Catalytic Core of Protein Kinases
To be Published
4O0W
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BU of 4o0w by Molmil
Crystal structures of human kinase Aurora A
分子名称: ADENOSINE, Aurora kinase A
著者Wang, J, Zhang, L, Ding, J.
登録日2013-12-14
公開日2014-12-17
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Functional Role of Conserved HxD-histidine in the Catalytic Core of Protein Kinase
To be Published
8Y42
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BU of 8y42 by Molmil
Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 51
分子名称: 3C-like proteinase nsp5, ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
著者Nie, T.Q, Su, H.X, Li, M.J, Xu, Y.C.
登録日2024-01-30
公開日2025-02-12
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Discovery of Novel Nonpeptidic and Noncovalent Small Molecule 3CL pro Inhibitors as anti-SARS-CoV-2 Drug Candidate.
J.Med.Chem., 67, 2024
8Y44
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BU of 8y44 by Molmil
Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 44
分子名称: 3C-like proteinase nsp5, ~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
著者Nie, T.Q, Su, H.X, Li, M.J, Xu, Y.C.
登録日2024-01-30
公開日2025-02-12
最終更新日2025-03-26
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献Discovery of Novel Nonpeptidic and Noncovalent Small Molecule 3CL pro Inhibitors as anti-SARS-CoV-2 Drug Candidate.
J.Med.Chem., 67, 2024
8JCN
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BU of 8jcn by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 58
分子名称: 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ...
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
8JCK
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BU of 8jck by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 32
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
8JCM
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BU of 8jcm by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 55
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, HYDROSULFURIC ACID, ...
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
8JCO
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BU of 8jco by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 65
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, methyl (2S)-2-[[3-(4-chloranylbutanoyl)phenyl]carbonylamino]-3-methyl-butanoate
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
8JCL
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BU of 8jcl by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 52
分子名称: 3-ethanoyl-N-phenyl-benzamide, 3C-like proteinase nsp5, HYDROSULFURIC ACID
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
8JCJ
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BU of 8jcj by Molmil
The crystal structure of SARS-CoV-2 main protease in complex with Compound 18
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Zhao, Y, Zhu, Y, Rao, Z.
登録日2023-05-11
公開日2024-05-15
最終更新日2025-05-28
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献De novo design of SARS-CoV-2 main protease inhibitors with characteristic binding modes.
Structure, 32, 2024
6KRE
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BU of 6kre by Molmil
TRiC at 0.05 mM ADP-AlFx, Conformation 2, 0.05-C2
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2019-08-21
公開日2019-09-18
最終更新日2025-06-18
実験手法ELECTRON MICROSCOPY (4.45 Å)
主引用文献An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
6KRD
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BU of 6krd by Molmil
TRiC at 0.05 mM ADP-AlFx, Conformation 4, 0.05-C4
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2019-08-21
公開日2019-09-18
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (4.38 Å)
主引用文献An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
6KS8
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BU of 6ks8 by Molmil
TRiC at 0.1 mM ADP-AlFx, Conformation 4, 0.1-C4
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2019-08-23
公開日2019-09-18
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (4.69 Å)
主引用文献An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
6KS7
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BU of 6ks7 by Molmil
TRiC at 0.1 mM ADP-AlFx, Conformation 1, 0.1-C1
分子名称: T-complex protein 1 subunit alpha, T-complex protein 1 subunit beta, T-complex protein 1 subunit delta, ...
著者Jin, M, Cong, Y.
登録日2019-08-23
公開日2019-09-18
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (4.62 Å)
主引用文献An ensemble of cryo-EM structures of TRiC reveal its conformational landscape and subunit specificity.
Proc.Natl.Acad.Sci.USA, 116, 2019
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