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7OYO
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BU of 7oyo by Molmil
Carbonic anhydrase II in complex with Hit4 (MH70)
Descriptor: Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ZINC ION, ...
Authors:Kugler, M, Brynda, J, Rezacova, P.
Deposit date:2021-06-24
Release date:2023-01-18
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.03 Å)
Cite:Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
7OYR
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BU of 7oyr by Molmil
Carbonic anhydrase II in complex with Hit3-t4 (MH181)
Descriptor: Carbonic anhydrase 2, Hit3-t4 (MH181), ZINC ION
Authors:Kugler, M, Brynda, J, Rezacova, P.
Deposit date:2021-06-24
Release date:2023-01-18
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.15 Å)
Cite:Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study.
Rsc Med Chem, 14, 2023
6YA5
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BU of 6ya5 by Molmil
2009 H1N1 PA Endonuclease in complex with LU2
Descriptor: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
Authors:Radilova, K, Brynda, J.
Deposit date:2020-03-11
Release date:2020-09-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors.
Eur.J.Med.Chem., 208, 2020
6YEM
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BU of 6yem by Molmil
H1N1 2009 PA Endonuclease in complex with Quambalarine B
Descriptor: 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione, CHLORIDE ION, MAGNESIUM ION, ...
Authors:Radilova, K, Brynda, J.
Deposit date:2020-03-25
Release date:2020-09-09
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Unraveling the anti-influenza effect of flavonoids: Experimental validation of luteolin and its congeners as potent influenza endonuclease inhibitors.
Eur.J.Med.Chem., 208, 2020
4NGN
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BU of 4ngn by Molmil
Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Tykvart, J, Pachl, P.
Deposit date:2013-11-02
Release date:2014-06-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.64 Å)
Cite:Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
4NGQ
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BU of 4ngq by Molmil
Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Tykvart, J, Pachl, P.
Deposit date:2013-11-02
Release date:2014-06-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
4NGP
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BU of 4ngp by Molmil
Crystal Structure of Glutamate Carboxypeptidase II in a complex with urea-based inhibitor
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Tykvart, J, Pachl, P.
Deposit date:2013-11-02
Release date:2014-06-18
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Rational design of urea-based glutamate carboxypeptidase II (GCPII) inhibitors as versatile tools for specific drug targeting and delivery.
Bioorg.Med.Chem., 22, 2014
2OR4
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BU of 2or4 by Molmil
A high resolution crystal structure of human glutamate carboxypeptidase II in complex with quisqualic acid
Descriptor: (S)-2-AMINO-3-(3,5-DIOXO-[1,2,4]OXADIAZOLIDIN-2-YL)-PROPIONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Lubkowski, J.
Deposit date:2007-02-01
Release date:2007-06-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structural insight into the pharmacophore pocket of human glutamate carboxypeptidase II.
J.Med.Chem., 50, 2007
2PVW
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BU of 2pvw by Molmil
A high resolution structure of human glutamate carboxypeptidase II (GCPII) in complex with 2-(phosphonomethyl)pentanedioic acid (2-PMPA)
Descriptor: (2S)-2-(PHOSPHONOMETHYL)PENTANEDIOIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Lubkowski, J.
Deposit date:2007-05-10
Release date:2007-05-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.71 Å)
Cite:Structural insight into the pharmacophore pocket of human glutamate carboxypeptidase II.
J.Med.Chem., 50, 2007
2PVV
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BU of 2pvv by Molmil
Structure of human glutamate carboxypeptidase II (GCPII) in complex with L-serine-O-sulfate
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ...
Authors:Barinka, C, Lubkowski, J.
Deposit date:2007-05-10
Release date:2007-05-22
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Structural insight into the pharmacophore pocket of human glutamate carboxypeptidase II.
J.Med.Chem., 50, 2007
7ZPY
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BU of 7zpy by Molmil
Influenza polymerase A C-terminal domain of PA subunit with optimized small peptide inhibitor
Descriptor: METHOXY-ETHOXYL, Peptide inhibitor (ASP-TYR-ASN-PRO-TYR-LEU-LEU-TYR-LEU-LYS), Polymerase acidic protein
Authors:Radilova, K, Brynda, J.
Deposit date:2022-04-29
Release date:2022-10-26
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Thermodynamic and structural characterization of an optimized peptide-based inhibitor of the influenza polymerase PA-PB1 subunit interaction.
Antiviral Res., 208, 2022
8BJK
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BU of 8bjk by Molmil
X-ray structure of Danio rerio histone deacetylase 6 (HDAC6) CD2 in complex with an inhibitor CPD11352
Descriptor: Histone deacetylase 6, POTASSIUM ION, ZINC ION, ...
Authors:Barinka, C, Motlova, L, Pavlicek, J.
Deposit date:2022-11-04
Release date:2023-09-06
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Comprehensive Mechanistic View of the Hydrolysis of Oxadiazole-Based Inhibitors by Histone Deacetylase 6 (HDAC6).
Acs Chem.Biol., 18, 2023
4QXI
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BU of 4qxi by Molmil
Crystal structure of human AR complexed with NADP+ and AK198
Descriptor: Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, {2-[(4-amino-2-fluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Authors:Cousido-Siah, A, Mitschler, A, Ruiz, F.X, Fanfrlik, J, Hobza, P, Podjarny, A.D.
Deposit date:2014-07-21
Release date:2015-07-22
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (0.867 Å)
Cite:The Effect of Halogen-to-Hydrogen Bond Substitution on Human Aldose Reductase Inhibition.
Acs Chem.Biol., 10, 2015
3BI0
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BU of 3bi0 by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of Glu-Glu
Descriptor: (2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lubkowski, J, Barinka, C.
Deposit date:2007-11-29
Release date:2008-01-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.67 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
3BI1
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BU of 3bi1 by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of methotrexate-Glu
Descriptor: (2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]amino}propyl](hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Barinka, C, Lubkowski, J.
Deposit date:2007-11-29
Release date:2008-01-15
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
3BHX
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BU of 3bhx by Molmil
X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a transition state analog of Asp-Glu
Descriptor: (2S)-2-{[(S)-(2-carboxyethyl)(hydroxy)phosphoryl]methyl}pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Lubkowski, J, Barinka, C.
Deposit date:2007-11-29
Release date:2008-01-08
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structural basis of interactions between human glutamate carboxypeptidase II and its substrate analogs
J.Mol.Biol., 376, 2008
7NUG
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BU of 7nug by Molmil
Influenza A/California/07/2009(H1N1) endonuclease in complex with orientin
Descriptor: 1,2-ETHANEDIOL, 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL, DI(HYDROXYETHYL)ETHER, ...
Authors:Radilova, K, Brynda, J.
Deposit date:2021-03-12
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Synthesis and In Vitro Evaluation of C-7 and C-8 Luteolin Derivatives as Influenza Endonuclease Inhibitors.
Int J Mol Sci, 22, 2021
7NUH
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BU of 7nuh by Molmil
Influenza A/California/07/2009(H1N1) endonuclease with I38T mutation in complex with orientin
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Radilova, K, Brynda, J.
Deposit date:2021-03-12
Release date:2021-07-28
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Synthesis and In Vitro Evaluation of C-7 and C-8 Luteolin Derivatives as Influenza Endonuclease Inhibitors.
Int J Mol Sci, 22, 2021
5NXI
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BU of 5nxi by Molmil
Carbonic Anhydrase II Inhibitor RA2
Descriptor: 4-[(4-bromophenyl)sulfonylamino]benzenesulfonamide, CITRIC ACID, Carbonic anhydrase 2, ...
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-10
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.16 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXO
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BU of 5nxo by Molmil
Carbonic Anhydrase II Inhibitor RA6
Descriptor: 4-[(4-nitrophenyl)methyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-10
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NXV
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BU of 5nxv by Molmil
Carbonic Anhydrase II Inhibitor RA8
Descriptor: 2-(4-chloranyl-5-methyl-3-nitro-pyrazol-1-yl)-~{N}-(4-sulfamoylphenyl)ethanamide, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-11
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NY3
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BU of 5ny3 by Molmil
Carbonic Anhydrase II Inhibitor RA11
Descriptor: 1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-11
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NYA
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BU of 5nya by Molmil
Carbonic Anhydrase II Inhibitor RA13
Descriptor: Carbonic anhydrase 2, GLUTARIC ACID, ZINC ION, ...
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-11
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NY1
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BU of 5ny1 by Molmil
Carbonic Anhydrase II Inhibitor RA10
Descriptor: 3,6,7-trimethyl-~{N}-[(4-sulfamoylphenyl)methyl]-1-benzofuran-2-carboxamide, Carbonic anhydrase 2, ZINC ION
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-11
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018
5NY6
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BU of 5ny6 by Molmil
Carbonic Anhydrase II Inhibitor RA12
Descriptor: 4-chloranyl-~{N}-[(1~{R})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, 4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide, Carbonic anhydrase 2, ...
Authors:Brynda, J, Rezacova, P, Horejsi, M, Fanfrlik, J.
Deposit date:2017-05-11
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Ranking Power of the SQM/COSMO Scoring Function on Carbonic Anhydrase II-Inhibitor Complexes.
Chemphyschem, 19, 2018

221051

數據於2024-06-12公開中

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