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8BXI
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BU of 8bxi by Molmil
fragment-linked stabilizer for ERa - 14-3-3 interaction (1074361)
分子名称: 14-3-3 protein sigma, ERalpha peptide, MAGNESIUM ION, ...
著者Visser, E.J, Vandenboorn, E.M.F, Ottmann, C.
登録日2022-12-08
公開日2023-08-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
8TJF
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BU of 8tjf by Molmil
monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the CH1-CL interface
分子名称: Fab Lambda light chain, IgG1 Fab heavy chain
著者Oganesyan, V.Y, van Dyk, N, Mazor, Y, Chiang, C.
登録日2023-07-21
公開日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C lambda interface.
Mabs, 15, 2023
8BWX
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BU of 8bwx by Molmil
Fragment-linked stabilizer for 14-3-3 and ERa (1075298)
分子名称: 14-3-3 protein sigma, 4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide, ERalpha peptide
著者Visser, E.J, Vandenboorn, E.M.F, Ottmann, C.
登録日2022-12-07
公開日2023-08-02
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
8BX0
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BU of 8bx0 by Molmil
fragment-linked stabilizer for ERa - 14-3-3 interaction (1074388)
分子名称: 14-3-3 protein sigma, ERalpha peptide, ~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-2-(4-methoxyphenoxy)-2-methyl-propanamide
著者Visser, E.J, Vandenboorn, E.M.F, Ottmann, C.
登録日2022-12-07
公開日2023-08-02
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献From Tethered to Freestanding Stabilizers of 14-3-3 Protein-Protein Interactions through Fragment Linking.
Angew.Chem.Int.Ed.Engl., 62, 2023
8TI4
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BU of 8ti4 by Molmil
monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the CH1-CL interface
分子名称: GLYCEROL, IgG1 Fab heavy chain, mutated to promote correct pairing, ...
著者Oganesyan, V.Y, van Dyk, N, Mazor, Y.
登録日2023-07-19
公開日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Robust production of monovalent bispecific IgG antibodies through novel electrostatic steering mutations at the C H 1-C lambda interface.
Mabs, 15, 2023
8B39
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BU of 8b39 by Molmil
Small molecular stabilizer for ERalpha and 14-3-3 (1080299)
分子名称: 14-3-3 protein sigma, 2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide, Estrogen receptor, ...
著者Visser, E.J, Vandenboorn, E.M.F, Ottmann, C.
登録日2022-09-16
公開日2023-09-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments.
J.Am.Chem.Soc., 145, 2023
8BZC
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BU of 8bzc by Molmil
co-soaked stabilizers for ERa - 14-3-3 interaction (884_AZ244)
分子名称: 14-3-3 protein sigma, 2-(4-chloranylphenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide, 4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide, ...
著者Visser, E.J, Sijbesma, E, Ottmann, C.
登録日2022-12-14
公開日2023-12-27
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Linked-fragment stabilizers of 14-3-3 protein-protein interactions
To Be Published
6II8
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BU of 6ii8 by Molmil
Crystal structure of H7 hemagglutinin from A/Anhui/1/2013 in complex with a human neutralizing antibody L4B-18
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of L4B-18 Fab, Hemagglutinin, ...
著者Jiang, H.H, Shi, Y, Qi, J, Gao, G.F.
登録日2018-10-03
公開日2018-10-24
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (3.32 Å)
主引用文献Structure-function analysis of neutralizing antibodies to H7N9 influenza from naturally infected humans.
Nat Microbiol, 4, 2019
6II4
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Crystal structure of H7 hemagglutinin from A/Anhui/1/2013 in complex with a human neutralizing antibody L4A-14
分子名称: Heavy chain of L4A-14 Fab, Hemagglutinin, Light chain of L4A-14 Fab
著者Jiang, H.H, Shi, Y, Qi, J, Gao, G.F.
登録日2018-10-03
公開日2018-10-24
最終更新日2019-02-06
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Structure-function analysis of neutralizing antibodies to H7N9 influenza from naturally infected humans.
Nat Microbiol, 4, 2019
1DK6
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BU of 1dk6 by Molmil
NMR structure analysis of the DNA nine base pair duplex D(CATGAGTAC) D(GTAC(NP3)CATG)
分子名称: 5'-D(CP*AP*TP*GP*AP*GP*TP*AP*CP*)-3', 5'-D(GP*TP*AP*CP*(NP3)P*CP*AP*TP*GP*)-3'
著者Klewer, D.A, Hoskins, A, Davisson, V.J, Bergstrom, D.E, LiWang, A.C.
登録日1999-12-06
公開日2000-01-11
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献NMR structure of a DNA duplex containing nucleoside analog 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole and the structure of the unmodified control.
Nucleic Acids Res., 28, 2000
6UL5
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BU of 6ul5 by Molmil
Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor
分子名称: 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ...
著者Ruiz, F.X, Pilch, A, Arnold, E.
登録日2019-10-06
公開日2020-02-05
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
5WSP
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BU of 5wsp by Molmil
Crystal structure of DNA3 duplex
分子名称: DNA (5'-D(*GP*GP*TP*CP*GP*TP*CP*C)-3'), STRONTIUM ION
著者Gan, J.H, Liu, H.H.
登録日2016-12-08
公開日2017-02-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.502 Å)
主引用文献Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
5WSR
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BU of 5wsr by Molmil
Crystal structure of T-Hg-T pair containing DNA duplex
分子名称: DNA (5'-D(*GP*GP*TP*CP*GP*TP*CP*C)-3'), MERCURY (II) ION
著者Gan, J.H, Liu, H.H.
登録日2016-12-08
公開日2017-02-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
3NTE
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BU of 3nte by Molmil
Crystal Structure of the Wild-type Full-Length HIV-1 Capsid Protein
分子名称: FE (III) ION, HIV-1 capsid protein, IODIDE ION, ...
著者Betts, L, Yeh, J.I.
登録日2010-07-03
公開日2010-12-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Structure of the HIV-1 full-length capsid protein in a conformationally trapped unassembled state induced by small-molecule binding.
J.Mol.Biol., 406, 2011
8F22
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BU of 8f22 by Molmil
HIV-CA Disulfide linked Hexamer bound to 11l capsid inhibitor.
分子名称: Capsid protein p24, Nalpha-{[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]acetyl}-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide
著者Barnett, M.J, Goldstone, D.C.
登録日2022-11-06
公開日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of a benzosulfonamide based inhibitor - bound to a disulfide stabilised HIV-1 capsid hexamer
Biorxiv, 2023
5WSQ
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BU of 5wsq by Molmil
Crystal structure of C-Hg-T pair containing DNA duplex
分子名称: 1,3-PROPANDIOL, DNA (5'-D(*GP*CP*CP*CP*GP*TP*GP*C)-3'), MERCURY (II) ION
著者Gan, J.H, Liu, H.H.
登録日2016-12-08
公開日2017-02-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
5WSS
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BU of 5wss by Molmil
Crystal structure of T-Hg-T pair containing DNA duplex in the presence Ba2+
分子名称: BARIUM ION, DNA (5'-D(*GP*GP*TP*CP*GP*TP*CP*C)-3'), MERCURY (II) ION
著者Gan, J.H, Liu, H.H.
登録日2016-12-08
公開日2017-02-08
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Flexibility and stabilization of HgII-mediated C:T and T:T base pairs in DNA duplex
Nucleic Acids Res., 45, 2017
5GST
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BU of 5gst by Molmil
REACTION COORDINATE MOTION IN AN SNAR REACTION CATALYZED BY GLUTATHIONE TRANSFERASE
分子名称: GLUTATHIONE S-(2,4 DINITROBENZENE), GLUTATHIONE S-TRANSFERASE, SULFATE ION
著者Ji, X, Armstrong, R.N, Gilliland, G.L.
登録日1993-07-20
公開日1993-10-31
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Snapshots along the reaction coordinate of an SNAr reaction catalyzed by glutathione transferase.
Biochemistry, 32, 1993
7MFE
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BU of 7mfe by Molmil
Autoinhibited BRAF:(14-3-3)2 complex with the BRAF RBD resolved
分子名称: 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf, ZINC ION
著者Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K.
登録日2021-04-09
公開日2022-01-26
最終更新日2022-02-09
実験手法ELECTRON MICROSCOPY (4.07 Å)
主引用文献Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
7LUK
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BU of 7luk by Molmil
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692) IN COMPLEX WITH AN AZATRICYCLIC RORGT INVERSE AGONIST
分子名称: (2S)-N-[(6aS,7R,9aS)-9a-[(4-fluorophenyl)sulfonyl]-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6,6a,7,8,9,9a-hexahydro-5H-cyclopenta[f]quinolin-7-yl]-2-hydroxy-2-methyl-3-(methylsulfonyl)propanamide, Nuclear receptor ROR-gamma
著者Sack, J.S.
登録日2021-02-22
公開日2021-05-12
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.087 Å)
主引用文献Azatricyclic Inverse Agonists of ROR gamma t That Demonstrate Efficacy in Models of Rheumatoid Arthritis and Psoriasis.
Acs Med.Chem.Lett., 12, 2021
1DK9
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BU of 1dk9 by Molmil
SOLUTION STRUCTURE ANALYSIS OF THE DNA DUPLEX D(CATGAGTAC)D(GTACTCATG)
分子名称: 5'-D(CP*AP*TP*GP*AP*GP*TP*AP*CP*)-3', 5'-D(GP*TP*AP*CP*TP*CP*AP*TP*GP*)-3'
著者Klewer, D.A, Hoskins, A, Davisson, V.J, Bergstrom, D.E, LiWang, A.C.
登録日1999-12-06
公開日1999-12-16
最終更新日2024-05-22
実験手法SOLUTION NMR
主引用文献NMR structure of a DNA duplex containing nucleoside analog 1-(2'-deoxy-beta-D-ribofuranosyl)-3-nitropyrrole and the structure of the unmodified control.
Nucleic Acids Res., 28, 2000
7MFF
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BU of 7mff by Molmil
Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor
分子名称: (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf
著者Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K.
登録日2021-04-09
公開日2022-01-26
最終更新日2022-02-09
実験手法ELECTRON MICROSCOPY (3.89 Å)
主引用文献Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
7MFD
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BU of 7mfd by Molmil
Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved
分子名称: 14-3-3 protein zeta/delta, Dual specificity mitogen-activated protein kinase kinase 1, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ...
著者Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K.
登録日2021-04-09
公開日2022-01-26
最終更新日2022-02-09
実験手法ELECTRON MICROSCOPY (3.66 Å)
主引用文献Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding.
Nat Commun, 13, 2022
5V5D
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BU of 5v5d by Molmil
Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 250)
分子名称: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-(phenylamino)benzoic acid, ORF 17
著者Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S.
登録日2017-03-14
公開日2017-04-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.104 Å)
主引用文献Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017
5V5E
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BU of 5v5e by Molmil
Room temperature (280K) crystal structure of Kaposi's sarcoma-associated herpesvirus protease in complex with allosteric inhibitor (compound 733)
分子名称: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid, ORF 17
著者Thompson, M.C, Acker, T.M, Fraser, J.S, Craik, C.S.
登録日2017-03-14
公開日2017-04-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献Allosteric Inhibitors, Crystallography, and Comparative Analysis Reveal Network of Coordinated Movement across Human Herpesvirus Proteases.
J. Am. Chem. Soc., 139, 2017

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件を2024-08-28に公開中

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