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6PUI
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BU of 6pui by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-4'OH-Butyl-5-OP-U
分子名称: 6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, GLYCEROL, ...
著者Awad, W, Keller, A.N, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
6PUC
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BU of 6puc by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-5-OP-RU
分子名称: 1-deoxy-1-({2,6-dioxo-5-[(E)-(2-oxopropylidene)amino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, CHLORIDE ION, ...
著者Awad, W, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
6PUH
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BU of 6puh by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-Ribityl-less
分子名称: 6-methyl-5-[(1E)-3-oxobut-1-en-1-yl]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ...
著者Awad, W, Keller, A.N, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
6PUD
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BU of 6pud by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-5'OH-Pentyl-5-OP-U
分子名称: 6-[(5-hydroxypentyl)amino]-5-[(E)-propylideneamino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, Human TCR alpha chain, ...
著者Awad, W, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
6PUJ
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BU of 6puj by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-3`OH-Propyl-5-OP-U
分子名称: 6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, CHLORIDE ION, ...
著者Awad, W, Keller, A.N, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
8CZX
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BU of 8czx by Molmil
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d
分子名称: 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ...
著者Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2022-05-25
公開日2022-06-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
8CZW
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BU of 8czw by Molmil
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d
分子名称: 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ...
著者Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O.
登録日2022-05-25
公開日2022-06-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies.
Acs Pharmacol Transl Sci, 6, 2023
6PUG
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BU of 6pug by Molmil
Structure of human MAIT A-F7 TCR in complex with human MR1-2`OH-Ethyl-5-OP-U
分子名称: 6-[(2-hydroxyethyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione, Beta-2-microglobulin, CHLORIDE ION, ...
著者Awad, W, Rossjohn, J.
登録日2019-07-18
公開日2020-02-19
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The molecular basis underpinning the potency and specificity of MAIT cell antigens.
Nat.Immunol., 21, 2020
3UUF
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BU of 3uuf by Molmil
Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, LIP1, secretory lipase (Family 3), ...
著者Xu, T, Xu, J, Hou, S, Liu, J.
登録日2011-11-28
公開日2012-04-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity.
J.Struct.Biol., 178, 2012
3UUE
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BU of 3uue by Molmil
Crystal structure of mono- and diacylglycerol lipase from Malassezia globosa
分子名称: CHLORIDE ION, GLYCEROL, LIP1, ...
著者Xu, T, Xu, J, Hou, S, Liu, J.
登録日2011-11-28
公開日2012-04-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystal structure of a mono- and diacylglycerol lipase from Malassezia globosa reveals a novel lid conformation and insights into the substrate specificity.
J.Struct.Biol., 178, 2012
3CVR
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BU of 3cvr by Molmil
Crystal structure of the full length IpaH3
分子名称: Invasion plasmid antigen
著者Zhu, Y, Shao, F.
登録日2008-04-19
公開日2008-11-11
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of a Shigella effector reveals a new class of ubiquitin ligases
Nat.Struct.Mol.Biol., 15, 2008
5AGR
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BU of 5agr by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
分子名称: 1,2-ETHANEDIOL, 3-AMINOMETHYL-7-(ETHOXY)-3H-BENZO[C][1,2]OXABOROL-1-OL modified adenosine, LEUCINE, ...
著者Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
登録日2015-02-03
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
8GDA
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BU of 8gda by Molmil
Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein
分子名称: (2S,5R)-5-[(1E,3S)-4,4-difluoro-3-hydroxy-4-phenylbut-1-en-1-yl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-ol, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
著者Shenming, H, Mengyao, X, Lei, L, Jiangqian, M, Sheng, C, Jinpeng, S.
登録日2023-03-03
公開日2024-01-10
実験手法ELECTRON MICROSCOPY (3.3 Å)
主引用文献Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
8GDB
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BU of 8gdb by Molmil
Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein
分子名称: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
著者Shenming, H, Mengyao, X, Lei, L, Jianqiang, M, Jinpeng, S.
登録日2023-03-03
公開日2024-01-10
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
8GDC
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BU of 8gdc by Molmil
Cryo-EM Structure of the Prostaglandin E2 Receptor 3 Coupled to G Protein
分子名称: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(i) subunit alpha-1, ...
著者Shenming, H, Mengyao, X, Lei, L, Yang, D, Shiyi, G, Jinpeng, S.
登録日2023-03-03
公開日2024-01-10
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
8GD9
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BU of 8gd9 by Molmil
Cryo-EM Structure of the Prostaglandin E2 Receptor 4 Coupled to G Protein
分子名称: 4-({2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-{(3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]butyl}cyclopentyl]ethyl}sulfanyl)butanoic acid, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ...
著者Shenming, H, Mengyao, X, Lei, L, Yang, D, Sheng, C, Jinpeng, S.
登録日2023-03-03
公開日2024-01-10
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献Single hormone or synthetic agonist induces G s /G i coupling selectivity of EP receptors via distinct binding modes and propagating paths.
Proc.Natl.Acad.Sci.USA, 120, 2023
5H13
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BU of 5h13 by Molmil
EED in complex with PRC2 allosteric inhibitor EED396
分子名称: 4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile, GLYCEROL, PRASEODYMIUM ION, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-08
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5H17
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BU of 5h17 by Molmil
EED in complex with PRC2 allosteric inhibitor EED210
分子名称: (3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-08
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5AGT
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BU of 5agt by Molmil
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP
分子名称: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine, GLYCEROL, LEUCINE--TRNA LIGASE, ...
著者Palencia, A, Li, X, Alley, M.R.K, Ding, C, Easom, E.E, Hernandez, V, Meewan, M, Mohan, M, Rock, F.L, Franzblau, S.G, Wang, Y, Lenaerts, A.J, Parish, T, Cooper, C.B, Waters, M.G, Ma, Z, Mendoza, A, Barros, D, Cusack, S, Plattner, J.J.
登録日2015-02-03
公開日2016-03-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Discovery of Novel Oral Protein Synthesis Inhibitors of Mycobacterium Tuberculosis that Target Leucyl-tRNA Synthetase.
Antimicrob.Agents Chemother., 60, 2016
8ETR
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BU of 8etr by Molmil
CryoEM Structure of NLRP3 NACHT domain in complex with G2394
分子名称: (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
著者Murray, J.M, Johnson, M.C.
登録日2022-10-17
公開日2022-11-02
最終更新日2024-06-19
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
5H15
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BU of 5h15 by Molmil
EED in complex with PRC2 allosteric inhibitor EED709
分子名称: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Histone-lysine N-methyltransferase EZH2, Polycomb protein EED
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-08
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
5H14
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BU of 5h14 by Molmil
EED in complex with an allosteric PRC2 inhibitor EED666
分子名称: 2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline, GLYCEROL, Histone-lysine N-methyltransferase EZH2, ...
著者Zhao, K, Zhao, M, Luo, X, Zhang, H.
登録日2016-10-08
公開日2017-01-25
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Discovery and Molecular Basis of a Diverse Set of Polycomb Repressive Complex 2 Inhibitors Recognition by EED
PLoS ONE, 12, 2017
4PJD
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BU of 4pjd by Molmil
Structure of human MR1-5-OP-RU in complex with human MAIT C-C10 TCR
分子名称: 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, Beta-2-microglobulin, GLYCEROL, ...
著者Birkinshaw, R.W, Rossjohn, J.
登録日2014-05-12
公開日2014-07-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells.
J.Exp.Med., 211, 2014
4PJC
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BU of 4pjc by Molmil
Structure of human MR1-5-OP-RU in complex with human MAIT C-A11 TCR
分子名称: 1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-2-microglobulin, ...
著者Birkinshaw, R.W, Rossjohn, J.
登録日2014-05-12
公開日2014-07-02
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献A molecular basis underpinning the T cell receptor heterogeneity of mucosal-associated invariant T cells.
J.Exp.Med., 211, 2014
6X5R
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BU of 6x5r by Molmil
Human Alpha-1,6-fucosyltransferase (FUT8) bound to GDP and A2-Asn
分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, A2-Asn, ...
著者Kadirvelraj, R, Wood, Z.A.
登録日2020-05-26
公開日2020-10-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Characterizing human alpha-1,6-fucosyltransferase (FUT8) substrate specificity and structural similarities with related fucosyltransferases.
J.Biol.Chem., 295, 2020

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