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8HHT
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BU of 8hht by Molmil
Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1
分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
著者Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J.
登録日2022-11-17
公開日2023-03-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
5GPP
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BU of 5gpp by Molmil
Crystal structure of zebrafish ASC PYD domain
分子名称: ACETATE ION, Maltose-binding periplasmic protein,Apoptosis-associated speck-like protein containing a CARD, SULFATE ION, ...
著者Jin, T, Li, Y.
登録日2016-08-04
公開日2017-08-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Functional and structural characterization of zebrafish ASC.
FEBS J., 285, 2018
5GPQ
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BU of 5gpq by Molmil
Crystal Structure of zebrafish ASC CARD Domain
分子名称: CITRIC ACID, Maltose-binding periplasmic protein,Apoptosis-associated speck-like protein containing a CARD, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose
著者Jin, T, Li, Y.
登録日2016-08-04
公開日2017-08-09
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Functional and structural characterization of zebrafish ASC.
FEBS J., 285, 2018
8ILE
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BU of 8ile by Molmil
The crystal structure of dGTPalphaSe-Rp:DNApre-II:Pol X substrate ternary complex
分子名称: DNA (5'-D(*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), MANGANESE (II) ION, Repair DNA polymerase X, ...
著者Qin, T, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-10
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILI
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BU of 8ili by Molmil
The crystal structure of dG(Se-Rp)-DNA:Pol X product binary complex
分子名称: DNA (5'-D(*CP*GP*GP*AP*TP*CP*CP*(7S8))-3'), MAGNESIUM ION, Repair DNA polymerase X, ...
著者Qin, T, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILD
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BU of 8ild by Molmil
The crystal structure of native dGTP:DNApre-I:Pol X substrate ternary complex
分子名称: DNA (5'-D(*CP*AP*GP*GP*AP*TP*CP*CP*T)-3'), GUANOSINE-5'-TRIPHOSPHATE, MANGANESE (II) ION, ...
著者Qin, T, Chen, Y.Q, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILH
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BU of 8ilh by Molmil
The crystal structure of dG(Se-Sp)-DNA:Pol X product binary complex
分子名称: 2'-DEOXYGUANOSINE-5'-MONOSELENOPHOSPHATE, DNA (5'-D(*CP*GP*GP*AP*TP*CP*C)-3'), MAGNESIUM ION, ...
著者Qin, T, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-10
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILF
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BU of 8ilf by Molmil
The crystal structure of dGTPalphaSe-Sp:DNApre-II:Pol X substrate ternary complex
分子名称: DNA (5'-D(*CP*TP*GP*GP*AP*TP*CP*CP*A)-3'), MANGANESE (II) ION, Repair DNA polymerase X, ...
著者Qin, T, Zhao, Q.W, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
8ILG
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BU of 8ilg by Molmil
The crystal structure of dG-DNA:Pol X product binary complex
分子名称: DNA (5'-D(*CP*GP*GP*AP*TP*CP*CP*G)-3'), FORMIC ACID, MANGANESE (II) ION, ...
著者Qin, T, Gan, J.H, Huang, Z.
登録日2023-03-03
公開日2024-01-17
実験手法X-RAY DIFFRACTION (1.805 Å)
主引用文献Structural Insight into Polymerase Mechanism via a Chiral Center Generated with a Single Selenium Atom.
Int J Mol Sci, 24, 2023
6B3F
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BU of 6b3f by Molmil
Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,5S)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B38
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BU of 6b38 by Molmil
Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B3G
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BU of 6b3g by Molmil
Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,6S)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B36
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BU of 6b36 by Molmil
Crystal Structure of HIV Protease complexed with (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: (S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide, CHLORIDE ION, HIV-1 Protease
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B3C
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BU of 6b3c by Molmil
Crystal Structure of HIV Protease complexed with N-(3-fluoro-2-(2-((2S,6R)-6-methyl-1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(3-fluoro-2-{2-[(2S,5R)-5-methyl-1-(phenylsulfonyl)piperazin-2-yl]ethyl}phenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
6B3H
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BU of 6b3h by Molmil
Crystal Structure of HIV Protease complexed with N-(2-(2-((6R,9S)-2,2-dioxido-2-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl)-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
分子名称: CHLORIDE ION, HIV-1 Protease, N-(2-{2-[(6R,9S)-2,2-dioxo-2lambda~6~-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl}-3-fluorophenyl)-3,3-bis(4-fluorophenyl)propanamide
著者Su, H.P.
登録日2017-09-21
公開日2018-01-03
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
ACS Med Chem Lett, 8, 2017
7JUP
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BU of 7jup by Molmil
Structure of human TRPA1 in complex with antagonist compound 21
分子名称: 1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one, Transient receptor potential cation channel subfamily A member 1
著者Rohou, A, Rouge, L.
登録日2020-08-20
公開日2021-03-31
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.05 Å)
主引用文献Tetrahydrofuran-Based Transient Receptor Potential Ankyrin 1 (TRPA1) Antagonists: Ligand-Based Discovery, Activity in a Rodent Asthma Model, and Mechanism-of-Action via Cryogenic Electron Microscopy.
J.Med.Chem., 64, 2021
6NM5
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BU of 6nm5 by Molmil
F-pilus/MS2 Maturation protein complex
分子名称: (2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate, Maturation protein, Type IV conjugative transfer system pilin TraA
著者Meng, R, Chang, J, Zhang, J.
登録日2019-01-10
公開日2019-07-24
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (6.2 Å)
主引用文献Structural basis for the adsorption of a single-stranded RNA bacteriophage.
Nat Commun, 10, 2019
6PWB
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BU of 6pwb by Molmil
Rigid body fitting of flagellin FlaB, and flagellar coiling proteins, FcpA and FcpB, into a 10 Angstrom structure of the asymmetric flagellar filament purified from Leptospira biflexa Patoc WT cells resolved via subtomogram averaging
分子名称: Flagellar coiling protein A (FcpA), Flagellar coiling protein B (FcpB), Flagellin B1 (FlaB1)
著者Gibson, K.H, Sindelar, C.V, Trajtenberg, F, Buschiazzo, A, San Martin, F, Mechaly, A.
登録日2019-07-22
公開日2020-03-25
最終更新日2024-03-20
実験手法ELECTRON MICROSCOPY (9.83 Å)
主引用文献An asymmetric sheath controls flagellar supercoiling and motility in the leptospira spirochete.
Elife, 9, 2020
6H2X
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BU of 6h2x by Molmil
MukB coiled-coil elbow from E. coli
分子名称: Chromosome partition protein MukB,Chromosome partition protein MukB
著者Buermann, F, Lowe, J.
登録日2018-07-16
公開日2019-03-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献A folded conformation of MukBEF and cohesin.
Nat.Struct.Mol.Biol., 26, 2019
4RFM
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BU of 4rfm by Molmil
ITK kinase domain in complex with compound 1 N-{1-[(1,1-dioxo-1-thian-2-yl)(phenyl)methyl]-1H- pyrazol-4-yl}-5,5-difluoro-5a-methyl-1H,4H,4aH,5H,5aH,6H-cyclopropa[f]indazole-3-carboxamide
分子名称: (4aS,5aR)-N-{1-[(R)-[(2R)-1,1-dioxidotetrahydro-2H-thiopyran-2-yl](phenyl)methyl]-1H-pyrazol-4-yl}-5,5-difluoro-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazole-3-carboxamide, Tyrosine-protein kinase ITK/TSK
著者McEwan, P.A, Barker, J.J, Eigenbrot, C.
登録日2014-09-26
公開日2015-04-29
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Tetrahydroindazoles as Interleukin-2 Inducible T-Cell Kinase Inhibitors. Part II. Second-Generation Analogues with Enhanced Potency, Selectivity, and Pharmacodynamic Modulation in Vivo.
J.Med.Chem., 58, 2015
5VO4
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BU of 5vo4 by Molmil
Crystal Structure Of The Androgen Receptor Ligand Binding Domain In Complex With 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
分子名称: 5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile, Androgen receptor
著者Parris, K, Unwalla, R.
登録日2017-05-02
公開日2018-03-14
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Structure-Based Approach To Identify 5-[4-Hydroxyphenyl]pyrrole-2-carbonitrile Derivatives as Potent and Tissue Selective Androgen Receptor Modulators.
J. Med. Chem., 60, 2017
7VTB
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BU of 7vtb by Molmil
Partially closed conformation of talaropentaene synthase cyclase domain
分子名称: NICKEL (II) ION, TvTS cyclase domain
著者Hui, T, Mori, T, Abe, I.
登録日2021-10-28
公開日2022-06-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Discovery of non-squalene triterpenes.
Nature, 606, 2022
7VTA
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BU of 7vta by Molmil
Talaromyces verruculosus talaropentaene synthase apo
分子名称: TvTS cyclase domain
著者Hui, T, Mori, T, Abe, I.
登録日2021-10-28
公開日2022-06-08
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Discovery of non-squalene triterpenes.
Nature, 606, 2022
7WIJ
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BU of 7wij by Molmil
Cryo-EM structure of prenyltransferase domain of Macrophoma phaseolina macrophomene synthase
分子名称: Geranylgeranyl diphosphate synthase
著者Mori, T, Adachi, N, Abe, I.
登録日2022-01-03
公開日2022-06-22
実験手法ELECTRON MICROSCOPY (3.17 Å)
主引用文献Discovery of non-squalene triterpenes.
Nature, 606, 2022
7Y8W
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BU of 7y8w by Molmil
Crystal structure of DLC-1/SAO-1 complex
分子名称: Dynein light chain 1, cytoplasmic, GLYCEROL, ...
著者Yan, H, Zhao, C, Wei, Z, Yu, C.
登録日2022-06-24
公開日2023-07-26
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Interaction between DLC-1 and SAO-1 facilitates CED-4 translocation during apoptosis in the Caenorhabditis elegans germline.
Cell Death Discov, 8, 2022

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