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PDB: 187 results

6F0D
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BU of 6f0d by Molmil
Crystal structure of a llama VHH antibody BCD090-M2 against human ErbB3 in space group P1 with cadmium ions
Descriptor: CADMIUM ION, VHH antibody BCD090-M2
Authors:Eliseev, I.E, Yudenko, A.N, Vysochinskaya, V.V, Svirina, A.A, Evstratyeva, A.V, Drozhzhachih, M.S, Krendeleva, E.A, Vladimirova, A.K, Nemankin, T.A, Ekimova, V.M, Ulitin, A.B, Lomovskaya, M.I, Yakovlev, P.A, Moiseenko, F.V, Chakchir, O.B.
Deposit date:2017-11-19
Release date:2017-11-29
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.90000749 Å)
Cite:Crystal structures of a llama VHH antibody BCD090-M2 targeting human ErbB3 receptor.
F1000Res, 7, 2018
4WR7
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BU of 4wr7 by Molmil
Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-(propylthio)benzenesulfonamide.
Descriptor: 1,2-ETHANEDIOL, 2,3,5,6-tetrafluoro-4-(propylsulfanyl)benzenesulfonamide, ACETATE ION, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2014-10-23
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
4WUQ
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BU of 4wuq by Molmil
Crystal structure of human carbonic anhydrase isozyme I with 2,3,5,6-Tetrafluoro-4-piperidin-1-ylbenzenesulfonamide
Descriptor: 2,3,5,6-tetrafluoro-4-(piperidin-1-yl)benzenesulfonamide, Carbonic anhydrase 1, DI(HYDROXYETHYL)ETHER, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2014-11-03
Release date:2015-07-01
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Intrinsic thermodynamics of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamide binding to carbonic anhydrases by isothermal titration calorimetry.
Biophys.Chem., 205, 2015
5LLC
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BU of 5llc by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 3-(Methylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide, Carbonic anhydrase 2, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
5LLH
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Crystal structure of human carbonic anhydrase isozyme II with 4-(1,3-Benzothiazol-2-ylthio)-2,3,5,6-tetrafluorobenzenesulfonamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, BICINE, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
5LLE
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BU of 5lle by Molmil
Crystal structure of human carbonic anhydrase isozyme II with 4-(1-Adamantylamino)-2,3,5,6-tetrafluorobenzenesulfonamide
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide, BICINE, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2016-07-27
Release date:2017-08-16
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure correlations with the intrinsic thermodynamics of human carbonic anhydrase inhibitor binding.
PeerJ, 6, 2018
6I48
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Structure of P. aeruginosa LpxC with compound 12: (2R)-4-(6-(2-Fluoro-4-methoxyphenyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Descriptor: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, 1,2-ETHANEDIOL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
Deposit date:2018-11-09
Release date:2019-12-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.196 Å)
Cite:Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I47
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Structure of P. aeruginosa LpxC with compound 10: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-1-oxoisoindolin-2-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Descriptor: (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, (2~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
Deposit date:2018-11-09
Release date:2019-12-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I49
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BU of 6i49 by Molmil
Structure of P. aeruginosa LpxC with compound 17a: (2R)-N-Hydroxy-2-methyl-2-(methylsulfonyl)-4(6((4(morpholinomethyl)phenyl)ethynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)yl)butanamide
Descriptor: (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
Deposit date:2018-11-09
Release date:2019-12-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I4A
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BU of 6i4a by Molmil
Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide
Descriptor: (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION
Authors:Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
Deposit date:2018-11-09
Release date:2019-12-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.251 Å)
Cite:Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
6I46
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BU of 6i46 by Molmil
Structure of P. aeruginosa LpxC with compound 8: (2RS)-4-(5-(2-Fluoro-4-methoxyphenyl)-2-oxooxazol-3(2H)-yl)-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
Descriptor: (2~{R})-4-[5-(2-fluoranyl-4-methoxy-phenyl)-2-oxidanylidene-1,3-oxazol-3-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, GLYCEROL, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ...
Authors:Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G.
Deposit date:2018-11-09
Release date:2019-12-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria.
J.Med.Chem., 63, 2020
5CNO
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BU of 5cno by Molmil
Crystal structure of the EGFR kinase domain mutant V924R
Descriptor: Epidermal growth factor receptor, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Kovacs, E, Das, R, Mirza, A, Jura, N, Barros, T, Kuriyan, J.
Deposit date:2015-07-17
Release date:2015-07-29
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Analysis of the Role of the C-Terminal Tail in the Regulation of the Epidermal Growth Factor Receptor.
Mol.Cell.Biol., 35, 2015
5CNN
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BU of 5cnn by Molmil
Crystal structure of the EGFR kinase domain mutant I682Q
Descriptor: Epidermal growth factor receptor, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Kovacs, E, Das, R, Mirza, A, Jura, N, Barros, T, Kuriyan, J.
Deposit date:2015-07-17
Release date:2015-07-29
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Analysis of the Role of the C-Terminal Tail in the Regulation of the Epidermal Growth Factor Receptor.
Mol.Cell.Biol., 35, 2015
5OGJ
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BU of 5ogj by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide, ACETATE ION, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2017-07-13
Release date:2018-08-01
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.06 Å)
Cite:Crystal structure of human carbonic anhydrase isozyme XIII with 2-(Cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)thio]benzenesulfonamide
To be published
1K3F
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BU of 1k3f by Molmil
Uridine Phosphorylase from E. coli, Refined in the Monoclinic Crystal Lattice
Descriptor: uridine phosphorylase
Authors:Morgunova, E.Yu, Mikhailov, A.M, Popov, A.N, Blagova, E.V, Smirnova, E.A, Vainshtein, B.K, Mao, C, Armstrong, S.R, Ealick, S.E, Komissarov, A.A, Linkova, E.V, Burlakova, A.A, Mironov, A.S, Debabov, V.G.
Deposit date:2001-10-02
Release date:2001-10-10
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Atomic structure at 2.5 A resolution of uridine phosphorylase from E. coli as refined in the monoclinic crystal lattice.
FEBS Lett., 367, 1995
5E2N
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BU of 5e2n by Molmil
Crystal structure of human carbonic anhydrase isozyme XIII with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 1,2-ETHANEDIOL, 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, CITRIC ACID, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2015-10-01
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.53 Å)
Cite:Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
5E2M
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BU of 5e2m by Molmil
Crystal structure of human carbonic anhydrase isozyme I with 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Descriptor: 3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, ACETATE ION, Carbonic anhydrase 1, ...
Authors:Manakova, E, Smirnov, A, Grazulis, S.
Deposit date:2015-10-01
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.
ChemMedChem, 12, 2017
3ZL4
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BU of 3zl4 by Molmil
Antibody structural organization: Role of kappa - lambda chain constant domain switch in catalytic functionality
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, A17 ANTIBODY FAB FRAGMENT HEAVY CHAIN, A17 ANTIBODY FAB FRAGMENT LAMBDA LIGHT CHAIN
Authors:Chatziefthimiou, S.D, Ponomarenko, N.A, Kurkova, I.N, Smirnov, A.V, Smirnov, I.V, Lamzin, V.S, Gabibov, A.G, Wilmanns, M.
Deposit date:2013-01-28
Release date:2014-02-05
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Role of Kappa>Lambda Light-Chain Constant-Domain Switch in the Structure and Functionality of A17 Reactibody
Acta Crystallogr.,Sect.D, 70, 2014
1Y7W
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BU of 1y7w by Molmil
Crystal structure of a halotolerant carbonic anhydrase from Dunaliella salina
Descriptor: ACETIC ACID, Halotolerant alpha-type carbonic anhydrase (dCA II), SODIUM ION, ...
Authors:Premkumar, L, Greenblatt, H.M, Bageshwar, U.K, Savchenko, T, Gokhman, I, Sussman, J.L, Zamir, A, Israel Structural Proteomics Center (ISPC)
Deposit date:2004-12-10
Release date:2005-05-03
Last modified:2023-08-23
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Three-dimensional structure of a halotolerant algal carbonic anhydrase predicts halotolerance of a mammalian homolog.
Proc.Natl.Acad.Sci.Usa, 102, 2005
3IGP
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BU of 3igp by Molmil
Structure of inhibitor binding to Carbonic Anhydrase II
Descriptor: 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Gitto, R, Agnello, S, Brynda, J, Mader, P, Supuran, C.T, Chimirri, A.
Deposit date:2009-07-28
Release date:2010-03-09
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Identification of 3,4-Dihydroisoquinoline-2(1H)-sulfonamides as Potent Carbonic Anhydrase Inhibitors: Synthesis, Biological Evaluation, and Enzyme-Ligand X-ray Studies.
J.Med.Chem., 2010
1URH
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BU of 1urh by Molmil
The "Rhodanese" fold and catalytic mechanism of 3-mercaptopyruvate sulfotransferases: Crystal structure of SseA from Escherichia coli
Descriptor: 3-MERCAPTOPYRUVATE SULFURTRANSFERASE, SULFITE ION
Authors:Spallarossa, A, Forlani, F, Carpen, A, Armirotti, A, Pagani, S, Bolognesi, M, Bordo, D.
Deposit date:2003-10-30
Release date:2003-12-18
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The "Rhodanese" Fold and Catalytic Mechanism of 3-Mercaptopyruvate Sulfurtransferases: Crystal Structure of Ssea from Escherichia Coli
J.Mol.Biol., 335, 2004
3MYZ
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BU of 3myz by Molmil
Protein induced photophysical changes to the amyloid indicator dye, thioflavin T
Descriptor: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, ACETATE ION, Beta-2-microglobulin, ...
Authors:Wolfe, L.S, Calabrese, M.F, Nath, A, Blaho, D.V, Miranker, A.D, Xiong, Y.
Deposit date:2010-05-11
Release date:2010-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Protein-induced photophysical changes to the amyloid indicator dye thioflavin T.
Proc.Natl.Acad.Sci.USA, 107, 2010
3MZT
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BU of 3mzt by Molmil
Protein-induced photophysical changes to the amyloid indicator dye, thioflavin T
Descriptor: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium, Beta-2-microglobulin, COPPER (II) ION
Authors:Wolfe, L.S, Calabrese, M.F, Nath, A, Blaho, D.V, Miranker, A.D, Xiong, Y.
Deposit date:2010-05-13
Release date:2010-09-08
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Protein-induced photophysical changes to the amyloid indicator dye thioflavin T.
Proc.Natl.Acad.Sci.USA, 107, 2010
2W8G
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BU of 2w8g by Molmil
Aplysia californica AChBP bound to in silico compound 35
Descriptor: (3-ENDO,8-ANTI)-8-BENZYL-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR
Authors:Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J.
Deposit date:2009-01-16
Release date:2009-04-14
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
J.Med.Chem., 52, 2009
2W8F
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BU of 2w8f by Molmil
Aplysia californica AChBP bound to in silico compound 31
Descriptor: (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE, SOLUBLE ACETYLCHOLINE RECEPTOR
Authors:Ulens, C, Akdemir, A, Jongejan, A, van Elk, R, Edink, E, Bertrand, S, Perrakis, A, Leurs, R, Smit, A.B, Sixma, T.K, Bertrand, D, de Esch, I.J.
Deposit date:2009-01-16
Release date:2009-04-14
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Use of Acetylcholine Binding Protein in the Search for Novel Alpha7 Nicotinic Receptor Ligands. In Silico Docking, Pharmacological Screening, and X- Ray Analysis.
J.Med.Chem., 52, 2009

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