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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
6E6V
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BU of 6e6v by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 3-hydroxy-6-methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid, 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 (2.25 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
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
8DAL
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BU of 8dal by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-3-hydroxypicolinonitrile
Descriptor: 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-06-13
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8DDB
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BU of 8ddb by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-3-hydroxypicolinic acid
Descriptor: 6-bromo-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:2022-06-17
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8DJY
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BU of 8djy by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one
Descriptor: (2M)-6-bromo-2-(4,5-dihydro-1H-imidazol-2-yl)-3-hydroxypyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-07-01
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8DDE
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BU of 8dde by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 4-(benzyloxy)-6-bromo-2-(1H-tetrazol-5-yl) yridine-3-ol
Descriptor: (2M)-6-bromo-3-hydroxy-2-(1H-tetrazol-5-yl)pyridin-4(1H)-one, MANGANESE (II) ION, Polymerase acidic protein
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-06-17
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8DHN
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BU of 8dhn by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one
Descriptor: (2P)-6-bromo-3-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyridin-4(1H)-one, MANGANESE (II) ION, PA endonuclease
Authors:Kohlbrand, A.J, Stokes, R.W, Karges, J, Seo, H, Sankaran, B, Cohen, S.M.
Deposit date:2022-06-27
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
8DJV
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BU of 8djv by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 viral polymerase in complex with 6-Bromo-3-hydroxy-N-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
Descriptor: 6-bromo-3-hydroxy-N-methoxy-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:2022-07-01
Release date:2022-12-21
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Carboxylic Acid Isostere Derivatives of Hydroxypyridinones as Core Scaffolds for Influenza Endonuclease Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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
6DZQ
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BU of 6dzq by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 3-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid, MANGANESE (II) ION, ...
Authors:Dick, B.L, Morrison, C.N, Cohen, S.M.
Deposit date:2018-07-05
Release date:2018-11-07
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure-Activity Relationships in Metal-Binding Pharmacophores for Influenza Endonuclease.
J. Med. Chem., 61, 2018
6E3M
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BU of 6e3m by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ...
Authors:Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-14
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
6E3N
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BU of 6e3n by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-4-oxo-6-(o-tolyl)-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-14
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
6E3O
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BU of 6e3o by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 6-(2-ethylphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-14
Release date:2019-07-17
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
6E3P
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BU of 6e3p by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 6-(3-(1H-tetrazol-5-yl)phenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 3-hydroxy-4-oxo-6-[3-(1H-tetrazol-5-yl)phenyl]-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, Polymerase acidic protein
Authors:Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-14
Release date:2019-07-17
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
J.Med.Chem., 62, 2019
6E4C
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BU of 6e4c by Molmil
The N-terminal domain of PA endonuclease from the influenza H1N1 virus in complex with 3-hydroxy-6-(2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
Descriptor: 1,2-ETHANEDIOL, 3-hydroxy-6-[2-methyl-4-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-4-oxo-1,4-dihydropyridine-2-carboxylic acid, MANGANESE (II) ION, ...
Authors:Morrison, C.N, Dick, B.L, Credille, C.V, Cohen, S.M.
Deposit date:2018-07-17
Release date:2019-07-17
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
4Q7W
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BU of 4q7w by Molmil
Crystal structure of 1-hydroxy-6-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-6-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q90
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BU of 4q90 by Molmil
Crystal structure of 4-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 4-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q7P
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BU of 4q7p by Molmil
Crystal Structure of 1-hydroxy-3-methylpyridine-2(1H)-thione bound to hCAII
Descriptor: 1-hydroxy-3-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q87
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BU of 4q87 by Molmil
Crystal structure of 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-4-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q8Y
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BU of 4q8y by Molmil
Crystal structure of 2-hydroxyisoquinoline-1(2H)-thione bound to human carbonic anhydrase II
Descriptor: 2-hydroxyisoquinoline-1(2H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-28
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q99
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BU of 4q99 by Molmil
Crystal structure of 2-mercapto-4-methylphenol bound to human carbonic anhydrase II
Descriptor: 4-methyl-2-sulfanylphenol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-29
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q7V
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BU of 4q7v by Molmil
Crystal structure of 1-hydroxy-5-methylpyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-5-methylpyridine-2(1H)-thione, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014
4Q83
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BU of 4q83 by Molmil
Crystal structure of 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione bound to human carbonic anhydrase II
Descriptor: 1-hydroxy-3-(trifluoromethyl)pyridine-2(1H)-thione, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
Authors:Martin, D.P, Cohen, S.M.
Deposit date:2014-04-25
Release date:2015-03-11
Last modified:2023-09-20
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Exploring the influence of the protein environment on metal-binding pharmacophores.
J.Med.Chem., 57, 2014

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