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PDB: 172 件
5LIU
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BU of 5liu by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor IDD388
分子名称: (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, ...
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A.
登録日2016-07-15
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
8DXB
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BU of 8dxb by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoroindole-2-carboxylic acid, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXH
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BU of 8dxh by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroquinazolin-4-ol at W266 site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-fluoranyl-3,4-dihydroquinazolin-4-ol, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DX8
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BU of 8dx8 by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-chloro-6-fluorophenethylamine at the 415 site
分子名称: 1,2-ETHANEDIOL, 2-(2-chloro-6-fluorophenyl)ethan-1-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXM
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BU of 8dxm by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromophenol at the Knuckles site
分子名称: 1,2-ETHANEDIOL, 4-BROMOPHENOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXI
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BU of 8dxi by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol at multiple sites
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXK
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BU of 8dxk by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-bromopyrazole at multiple sites
分子名称: 1,2-ETHANEDIOL, 4-bromo-1H-pyrazole, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXL
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BU of 8dxl by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-iodopyrazole at multiple sites
分子名称: 1,2-ETHANEDIOL, 4-IODOPYRAZOLE, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DX2
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BU of 8dx2 by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 4-amino-3-bromopyridine at multiple sites
分子名称: 1,2-ETHANEDIOL, 3-bromopyridin-4-amine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DX3
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BU of 8dx3 by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 3-bromobenzylamine in the thumb subdomain
分子名称: 1,2-ETHANEDIOL, 1-(3-bromophenyl)methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXE
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BU of 8dxe by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 2-amino-6-fluorobenzonitrile at the NNRTI adjacent site
分子名称: 1,2-ETHANEDIOL, 2-amino-6-fluorobenzonitrile, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
8DXJ
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BU of 8dxj by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine at the NNRTI adjacent site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
3P9T
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BU of 3p9t by Molmil
SmeT-Triclosan complex
分子名称: Repressor, SULFATE ION, TRICLOSAN
著者Hernandez, A, Ruiz, F.M, Romero, A, Martinez, J.L.
登録日2010-10-18
公開日2011-08-10
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献The Binding of Triclosan to SmeT, the Repressor of the Multidrug Efflux Pump SmeDEF, Induces Antibiotic Resistance in Stenotrophomonas maltophilia.
Plos Pathog., 7, 2011
5LIW
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BU of 5liw by Molmil
Crystal structure of human AKR1B10 complexed with NADP+ and the inhibitor MK319
分子名称: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member B10, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
著者Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Fanfrlik, J, Kamlar, M, Vesely, J, Hobza, P, Podjarny, A.
登録日2016-07-15
公開日2016-07-27
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献IDD388 Polyhalogenated Derivatives as Probes for an Improved Structure-Based Selectivity of AKR1B10 Inhibitors.
Acs Chem.Biol., 11, 2016
8DXG
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BU of 8dxg by Molmil
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-(trifluoromethyl)pyridin-2-ol at W24 site
分子名称: 1,2-ETHANEDIOL, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, 5-(trifluoromethyl)pyridin-2-one, ...
著者Chopra, A, Ruiz, F.X, Bauman, J.D, Arnold, E.
登録日2022-08-02
公開日2023-05-31
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening.
J.Med.Chem., 66, 2023
7HKD
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BU of 7hkd by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z53825479 (DNV2_NS5A-x0172)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKB
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BU of 7hkb by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z438067480 (DNV2_NS5A-x0135)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKF
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BU of 7hkf by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z55669204 (DNV2_NS5A-x0191)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-[(1H-pyrrol-1-yl)methyl]pyridine, DI(HYDROXYETHYL)ETHER, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKE
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BU of 7hke by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z53860899 (DNV2_NS5A-x0174)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKN
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BU of 7hkn by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z952016136 (DNV2_NS5A-x0323)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloro-1H-benzimidazole, DI(HYDROXYETHYL)ETHER, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (2.43 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKG
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BU of 7hkg by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z56953052 (DNV2_NS5A-x0210)
分子名称: 1-(4-fluorobenzene-1-sulfonyl)piperazine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKK
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BU of 7hkk by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z802824098 (DNV2_NS5A-x0279)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-fluoro-N-(oxan-4-yl)pyridin-2-amine, DI(HYDROXYETHYL)ETHER, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKT
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BU of 7hkt by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z1983897532 (DNV2_NS5A-x0615)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyridin-3-amine, DI(HYDROXYETHYL)ETHER, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.92 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKU
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BU of 7hku by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z291279160 (DNV2_NS5A-x0741)
分子名称: 1-[2-(trifluoromethyloxy)phenyl]thiourea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published
7HKV
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BU of 7hkv by Molmil
Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- Crystal structure of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 in complex with Z300245038 (DNV2_NS5A-x0749)
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ...
著者Saini, M, Chopra, A, Aschenbrenner, J.C, Marples, P.G, Balcomb, B.H, Fearon, D, von Delft, F, Ruiz, F.X, Arnold, E.
登録日2024-10-15
公開日2024-10-30
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2
To Be Published

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