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3F66
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Human c-Met Kinase in complex with quinoxaline inhibitor
分子名称: 3-[3-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)quinoxalin-5-yl]phenol, GAMMA-BUTYROLACTONE, Hepatocyte growth factor receptor, ...
著者Meier, C, Ceska, T.
登録日2008-11-05
公開日2008-12-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Discovery of a novel series of quinoxalines as inhibitors of c-Met kinase.
Bioorg.Med.Chem.Lett., 19, 2009
7HFU
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BU of 7hfu by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0006002
分子名称: Non-structural protein 3, [(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
2WVG
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BU of 2wvg by Molmil
Structural insights into the pre-reaction state of pyruvate decarboxylase from Zymomonas mobilis
分子名称: 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE, FLUORIDE ION, MAGNESIUM ION, ...
著者Pei, X.Y, Erixon, K, Luisi, B.F, Leeper, F.J.
登録日2009-10-16
公開日2010-02-09
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Insights Into the Pre-Reaction State of Pyruvate Decarboxylase from Zymomonas Mobilis
Biochemistry, 49, 2010
7HED
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BU of 7hed by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003670
分子名称: CHLORIDE ION, Non-structural protein 3, trifluoroacetic acid, ...
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEH
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BU of 7heh by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003675
分子名称: (2R)-3-(3-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEG
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BU of 7heg by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003674
分子名称: (2R)-3-(2-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
9CT4
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HsSTING with diABZI and C53, curved conformation
分子名称: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide, Stimulator of interferon genes protein
著者Gharpure, A, Sulpizio, A, Lairson, L.L, Ward, A.B.
登録日2024-07-24
公開日2025-04-23
実験手法ELECTRON MICROSCOPY (3.29 Å)
主引用文献Distinct oligomeric assemblies of STING induced by non-nucleotide agonists.
Nat Commun, 16, 2025
7HF0
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BU of 7hf0 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003661
分子名称: (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-ol, Non-structural protein 3, trifluoroacetic acid
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
9CT6
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HsSTING with diABZI and C53, apart conformation
分子名称: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide, Stimulator of interferon genes protein
著者Gharpure, A, Sulpizio, A, Lairson, L.L, Ward, A.B.
登録日2024-07-24
公開日2025-04-23
実験手法ELECTRON MICROSCOPY (3.56 Å)
主引用文献Distinct oligomeric assemblies of STING induced by non-nucleotide agonists.
Nat Commun, 16, 2025
3IE4
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BU of 3ie4 by Molmil
b-glucan binding domain of Drosophila GNBP3 defines a novel family of pattern recognition receptor
分子名称: 1,2-ETHANEDIOL, Gram-Negative Binding Protein 3, ZINC ION
著者Mishima, Y, Coste, F, Kellenberger, C, Roussel, A.
登録日2009-07-22
公開日2009-08-18
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献The N-terminal domain of drosophila gram-negative binding protein 3 (GNBP3) defines a novel family of fungal pattern recognition receptors
To be Published
7BEH
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BU of 7beh by Molmil
Crystal structure of the receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with COVOX-316 Fab
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, COVOX-316 heavy chain, ...
著者Zhou, D, Zhao, Y, Ren, J, Stuart, D.
登録日2020-12-23
公開日2021-03-03
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献The antigenic anatomy of SARS-CoV-2 receptor binding domain.
Cell, 184, 2021
6ETI
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BU of 6eti by Molmil
Structure of inhibitor-bound ABCG2
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5D3(Fab) heavy chain variable domain, 5D3(Fab) light chain variable domain, ...
著者Jackson, S.M, Manolaridis, I, Kowal, J, Zechner, M, Altmann, K.H, Locher, K.P.
登録日2017-10-26
公開日2018-04-11
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (3.1 Å)
主引用文献Structural basis of small-molecule inhibition of human multidrug transporter ABCG2.
Nat. Struct. Mol. Biol., 25, 2018
5UIG
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BU of 5uig by Molmil
Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide, Adenosine receptor A2a,Soluble cytochrome b562,Adenosine receptor A2a, ...
著者Sun, B, Bachhawat, P, Ling-Hon Chu, M, Ceska, T, Sands, Z, Lebon, F, Kobilka, T.S, Kobilka, B.
登録日2017-01-13
公開日2017-02-08
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Crystal structure of the adenosine A2A receptor bound to an antagonist reveals a potential allosteric pocket.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
9JLC
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BU of 9jlc by Molmil
Cryo-EM structure of MAS1-Gi Complex with AVE 0991
分子名称: 1-ethyl-3-[3-[4-[(5-methanoyl-4-methoxy-2-phenyl-imidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonyl-urea, 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, ...
著者Wong, T.S, Xiong, T.T, Zeng, Z.C, Gan, S.Y, Du, Y.
登録日2024-09-18
公開日2025-09-24
実験手法ELECTRON MICROSCOPY (2.98 Å)
主引用文献Cryo-EM structure of MAS1-Gi complex
To Be Published
7WQQ
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BU of 7wqq by Molmil
Retinoic acid receptor alpha mutant - N299H
分子名称: 4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxidanylidene-prop-1-enyl]benzoic acid, Peptide from Nuclear receptor coactivator 1, Retinoic acid receptor alpha
著者Huang, X.X, Ng, L.M, Teh, B.T.
登録日2022-01-25
公開日2023-01-25
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Effects of breast fibroepithelial tumor associated retinoic acid receptor alpha ligand binding domain mutations on receptor function and retinoid signaling
To Be Published
7HFX
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BU of 7hfx by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0005266
分子名称: 2-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, CHLORIDE ION, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEN
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BU of 7hen by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003685
分子名称: CHLORIDE ION, Non-structural protein 3, [(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
2WC0
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BU of 2wc0 by Molmil
crystal structure of human insulin degrading enzyme in complex with iodinated insulin
分子名称: 1,4-DIETHYLENE DIOXIDE, INSULIN A CHAIN, INSULIN B CHAIN, ...
著者Manolopoulou, M, Guo, Q, Malito, E, Schilling, A.B, Tang, W.J.
登録日2009-03-06
公開日2009-03-24
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Molecular Basis of Catalytic Chamber-Assisted Unfolding and Cleavage of Human Insulin by Human Insulin Degrading Enzyme.
J.Biol.Chem., 284, 2009
3F69
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BU of 3f69 by Molmil
Crystal structure of the Mycobacterium tuberculosis PknB mutant kinase domain in complex with KT5720
分子名称: SULFATE ION, Serine/threonine-protein kinase pknB, hexyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8-tetrahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]c yclopenta[e]-as-indacene-6-carboxylate
著者Alber, T, Mieczkowski, C.A, TB Structural Genomics Consortium (TBSGC)
登録日2008-11-05
公開日2008-12-02
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Auto-activation mechanism of the Mycobacterium tuberculosis PknB receptor Ser/Thr kinase.
Embo J., 27, 2008
7HEP
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BU of 7hep by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003688
分子名称: CHLORIDE ION, Non-structural protein 3, trifluoroacetic acid, ...
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HER
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BU of 7her by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003691
分子名称: (2S)-3-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3, trifluoroacetic acid
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HF5
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BU of 7hf5 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003758
分子名称: 2-methyl-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol, CHLORIDE ION, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (0.98 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
7HEQ
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BU of 7heq by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0003690
分子名称: (2R)-3-cyclohexyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol, Non-structural protein 3
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025
9CT5
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BU of 9ct5 by Molmil
HsSTING with diABZI and C53, together conformation
分子名称: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3-dihydro-1H-indole-6-carboxamide, 1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-1,3-benzimidazole-5-carboxamide, Stimulator of interferon genes protein
著者Gharpure, A, Sulpizio, A, Lairson, L.L, Ward, A.B.
登録日2024-07-24
公開日2025-04-23
実験手法ELECTRON MICROSCOPY (3.67 Å)
主引用文献Distinct oligomeric assemblies of STING induced by non-nucleotide agonists.
Nat Commun, 16, 2025
7HF7
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BU of 7hf7 by Molmil
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with AVI-0004063
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
著者Correy, G.J, Fraser, J.S.
登録日2024-08-15
公開日2025-06-11
実験手法X-RAY DIFFRACTION (1.02 Å)
主引用文献Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning.
Sci Adv, 11, 2025

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