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6VB4
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BU of 6vb4 by Molmil
HLA-B*15:02 complexed with a synthetic peptide
分子名称: 1,2-ETHANEDIOL, ACETATE ION, Beta-2-microglobulin, ...
著者Schutte, R.J, Li, D, Andring, J, McKenna, R, Ostrov, D.A.
登録日2019-12-18
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.334 Å)
主引用文献HLA-B*15:02 complexed with a synthetic peptide
To Be Published
6VB1
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HLA-B*15:02 complexed with a synthetic peptide
分子名称: 1,2-ETHANEDIOL, Beta-2-microglobulin, GLYCEROL, ...
著者Schutte, R.J, Li, D, Andring, J, McKenna, R, Ostrov, D.A.
登録日2019-12-18
公開日2020-11-25
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献HLA-B*15:02 complexed with a synthetic peptide
To Be Published
6UX1
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BU of 6ux1 by Molmil
Carbonic Anhydrase II Complexed with Salicylic Acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-HYDROXYBENZOIC ACID, Carbonic anhydrase 2, ...
著者Andring, J.T, Combs, J.E, McKenna, R.
登録日2019-11-06
公開日2020-04-22
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.36 Å)
主引用文献Aspirin: A Suicide Inhibitor of Carbonic Anhydrase II.
Biomolecules, 10, 2020
8DJ9
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BU of 8dj9 by Molmil
Carbonic Anhydrase II in complex with Ibuprofen
分子名称: (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, ...
著者Combs, J.C, McKenna, R, Andring, J.T.
登録日2022-06-30
公開日2022-11-09
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Ibuprofen: a weak inhibitor of carbonic anhydrase II.
Acta Crystallogr.,Sect.F, 78, 2022
6WQ4
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BU of 6wq4 by Molmil
Carbonic Anhydrase II Complexed with 2-((2-Cyanoethyl)(phenethyl)amino)-N-phenethyl-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ5
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BU of 6wq5 by Molmil
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(furan-2-yl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.304 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ9
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Carbonic Anhydrase II Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.305 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ8
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BU of 6wq8 by Molmil
Carbonic Anhydrase II Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, GLYCEROL, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.405 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
6WQ7
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BU of 6wq7 by Molmil
Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R.
登録日2020-04-28
公開日2020-06-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.304 Å)
主引用文献Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
7ASJ
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BU of 7asj by Molmil
Crystal structure for the complex of human carbonic anhydrase II and 3-(3-methyl-3-phenethylureido)benzenesulfonamide
分子名称: 3-(3-methyl-3-phenethylureido)benzenesulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Angeli, A, Ferraroni, M.
登録日2020-10-27
公開日2021-11-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7RNY
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BU of 7rny by Molmil
Carbonic Anhydrase II in complex with 3-ureido benzenesulfonamide derivative
分子名称: 3-{[benzyl(methyl)carbamoyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7RNZ
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BU of 7rnz by Molmil
Carbonic Anhydrase II in complex with 4-ureido benzenesulfonamide derivative
分子名称: 4-[(methylcarbamoyl)amino]benzene-1-sulfonamide, AZIDE ION, Carbonic anhydrase 2, ...
著者Combs, J, McKenna, R.
登録日2021-07-30
公開日2022-06-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献One-Pot Procedure for the Synthesis of Asymmetric Substituted Ureido Benzene Sulfonamides as Effective Inhibitors of Carbonic Anhydrase Enzymes.
J.Med.Chem., 65, 2022
7SV8
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BU of 7sv8 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Furan-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(naphthalen-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.388 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUW
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BU of 7suw by Molmil
Carbonic Anhydrase IX-mimic with 2-((3-Aminopropyl)(phenethyl)amino)-N-(furan-2-ylmethyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-(2-{[(furan-2-yl)methyl][2-(4-sulfamoylphenyl)ethyl]amino}-2-oxoethyl)-N-(2-phenylethyl)-beta-alanine, ...
著者McKenna, R, Combs, J.E.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.456 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SV1
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BU of 7sv1 by Molmil
Carbonic Anhydrase IX-mimic Complexed with 3-((2-((Naphthalen-2-ylmethyl)(4-sulfamoylphenethyl)amino)-2-oxoethyl)(phenethyl)amino)propanoic acid
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.559 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
7SUY
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BU of 7suy by Molmil
Carbonic Anhydrase IX-mimic Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ...
著者Combs, J.E, McKenna, R.
登録日2021-11-18
公開日2022-04-06
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.405 Å)
主引用文献The three-tails approach as a new strategy to improve selectivity of action of sulphonamide inhibitors against tumour-associated carbonic anhydrase IX and XII.
J Enzyme Inhib Med Chem, 37, 2022
6NM0
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BU of 6nm0 by Molmil
Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines
分子名称: 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Singh, S, McKenna, R.
登録日2019-01-10
公開日2020-01-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
6NLV
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Selective inhibition of carbonic anhydrase IX activity, using compound SLC-149, displays limited anticancer effects in breast cancer cell lines
分子名称: 4-[3-(2,4-difluorophenyl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Singh, S, McKenna, R.
登録日2019-01-09
公開日2020-01-15
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.794 Å)
主引用文献Inhibition of Carbonic Anhydrase Using SLC-149: Support for a Noncatalytic Function of CAIX in Breast Cancer.
J.Med.Chem., 64, 2021
7KFA
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PCSK9 in complex with PCSK9i a 13mer cyclic peptide LDLR disruptor
分子名称: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, ...
著者Chopra, R, Xu, M, Spraggon, G.
登録日2020-10-13
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
7KEV
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PCSK9 in complex with a cyclic peptide LDLR disruptor
分子名称: CALCIUM ION, Proprotein convertase subtilisin/kexin type 9, Proprotein convertase subtilisin/kexin type 9 Propeptide, ...
著者Spraggon, G, Chopra, R.
登録日2020-10-12
公開日2021-11-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Identification of a PCSK9-LDLR disruptor peptide with in vivo function.
Cell Chem Biol, 29, 2022
4D08
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PDE2a catalytic domain in complex with a brain penetrant inhibitor
分子名称: 1-(5-butoxypyridin-3-yl)-4-methyl-8-(morpholin-4-ylmethyl)[1,2,4]triazolo[4,3-a]quinoxaline, CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, ...
著者Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y.
登録日2014-04-24
公開日2014-08-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014
4D09
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PDE2a catalytic domain in complex with a brain penetrant inhibitor
分子名称: CGMP-DEPENDENT 3', 5'-CYCLIC PHOSPHODIESTERASE, MAGNESIUM ION, ...
著者Buijnsters, P, Andres, J.I, DeAngelis, M, Langlois, X, Rombouts, F, Sanderson, W, Tresadern, G, Trabanco, A, VanHoof, G, VanRoosbroeck, Y.
登録日2014-04-24
公開日2014-08-06
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure-Based Design of a Potent, Selective, and Brain Penetrating Pde2 Inhibitor with Demonstrated Target Engagement.
Acs Med.Chem.Lett., 5, 2014

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件を2024-07-31に公開中

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