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4E3D
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BU of 4e3d by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: 2,5-dihydroxybenzoic acid, Carbonic anhydrase 2, GLYCEROL, ...
Authors:Cohen, S.M.
Deposit date:2012-03-09
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
4E3G
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BU of 4e3g by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: Carbonic anhydrase 2, GLYCEROL, MERCURIBENZOIC ACID, ...
Authors:Cohen, S.M, Martin, D.P.
Deposit date:2012-03-09
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
4E3H
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BU of 4e3h by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION, ...
Authors:Cohen, S.M, Martin, D.P.
Deposit date:2012-03-09
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
4E49
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BU of 4e49 by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, RESORCINOL, ...
Authors:Cohen, S.M, Martin, D.P.
Deposit date:2012-03-12
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
4E3F
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BU of 4e3f by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: 2,6-DIHYDROXYBENZOIC ACID, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Cohen, S.M, Martin, D.P.
Deposit date:2012-03-09
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
4E4A
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BU of 4e4a by Molmil
Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Descriptor: 2-sulfanylbenzoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Cohen, S.M, Martin, D.P.
Deposit date:2012-03-12
Release date:2012-06-27
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Nucleophile recognition as an alternative inhibition mode for benzoic acid based carbonic anhydrase inhibitors
Chem.Commun.(Camb.), 48, 2012
6E6W
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BU of 6e6w by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-(2-methyl-4-(1H-tetrazol-5-yl)phenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 3-hydroxy-6-[2-methyl-4-(1H-tetrazol-5-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-25
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
6E6X
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BU of 6e6x by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 1-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxy-2-methylpyridin-4(1H)-one
Descriptor: 1,2-ETHANEDIOL, 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one, MANGANESE (II) ION, ...
Authors:Dick, B.L, Morrison, C.N, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-25
Release date:2019-07-31
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
8CTF
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BU of 8ctf by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, ACETATE ION, MANGANESE (II) ION, ...
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-05-14
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
7V04
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BU of 7v04 by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxamide
Descriptor: 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxamide, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-05-09
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8T5Z
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BU of 8t5z by Molmil
Influenza PA-N Endonuclease (amino acids 52-74 truncation)
Descriptor: MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-14
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T94
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BU of 8t94 by Molmil
Influenza PAN endonuclease with 6-(4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: (6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-23
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T67
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BU of 8t67 by Molmil
Influenza PA-N Endonuclease I38T Mutant (amino acids 52-74 truncation)
Descriptor: MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-15
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T6Z
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BU of 8t6z by Molmil
Influenza PAN endonuclease I38T mutant with 6-(4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: (6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-19
Release date:2024-05-08
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T81
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BU of 8t81 by Molmil
Influenza PAN endonuclease E23K mutant with 6-(4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: (6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-21
Release date:2024-05-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T5W
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BU of 8t5w by Molmil
Influenza PAN endonuclease I38T mutant with Baloxavir
Descriptor: Baloxavir acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-14
Release date:2024-06-12
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8T5V
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BU of 8t5v by Molmil
Influenza PA-N Endonuclease A36V mutant with Baloxavir
Descriptor: Baloxavir acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-06-14
Release date:2024-08-28
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
8VGZ
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BU of 8vgz by Molmil
Influenza PA-N Endonuclease E23K Mutant (amino acids 52-74 truncation)
Descriptor: MANGANESE (II) ION, Protein PA-X
Authors:Kohlbrand, A.J, Cohen, S.M.
Deposit date:2023-12-30
Release date:2024-02-14
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structural Studies of Inhibitors with Clinically Relevant Influenza Endonuclease Variants.
Biochemistry, 63, 2024
4MLT
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BU of 4mlt by Molmil
Structure of a monodentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
Descriptor: 3-hydroxy-2-methyl-4H-pyran-4-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2013-09-06
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
J.Am.Chem.Soc., 136, 2014
4MLX
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BU of 4mlx by Molmil
Structure of a bidentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
Descriptor: 5-hydroxy-2-methyl-4H-pyran-4-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2013-09-06
Release date:2014-07-02
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:'Unconventional' coordination chemistry by metal chelating fragments in a metalloprotein active site.
J.Am.Chem.Soc., 136, 2014
4JSA
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BU of 4jsa by Molmil
Benzenesulfonamide complexed with hCAII H94D
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, SULFATE ION, ...
Authors:Martin, D.P, Hann, Z.S, Cohen, S.M.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
4JSW
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BU of 4jsw by Molmil
Human carbonic anhydrase II H94C
Descriptor: Carbonic anhydrase 2, ZINC ION
Authors:Martin, D.P, Hann, Z.S, Cohen, S.M.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
4JS6
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BU of 4js6 by Molmil
Crystal structure of inhibitor-free hCAII H94D
Descriptor: Carbonic anhydrase 2, MERCURIBENZOIC ACID, ZINC ION
Authors:Martin, D.P, Hann, Z.S, Cohen, S.M.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
4JSZ
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BU of 4jsz by Molmil
Benzenesulfonamide bound to hCAII H94C
Descriptor: Carbonic anhydrase 2, ZINC ION, benzenesulfonamide
Authors:Martin, D.P, Hann, Z.S, Cohen, S.M.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013
4JSS
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BU of 4jss by Molmil
Human carbonic anhydrase II H94D bound to a bidentate inhibitor
Descriptor: 1-hydroxy-2-sulfanylpyridinium, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Hann, Z.S, Cohen, S.M.
Deposit date:2013-03-22
Release date:2013-06-19
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Metalloprotein-Inhibitor Binding: Human Carbonic Anhydrase II as a Model for Probing Metal-Ligand Interactions in a Metalloprotein Active Site.
Inorg.Chem., 52, 2013

 

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