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3PRH
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BU of 3prh by Molmil
tryptophanyl-tRNA synthetase Val144Pro mutant from B. subtilis
Descriptor: Tryptophanyl-tRNA synthetase
Authors:Antonczak, A.K, Simova, Z, Yonemoto, I, Bochtler, M, Piasecka, A, Czapinska, H, Brancale, A, Tippmann, E.M.
Deposit date:2010-11-29
Release date:2011-01-19
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Importance of single molecular determinants in the fidelity of expanded genetic codes.
Proc.Natl.Acad.Sci.USA, 108, 2011
8T7V
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BU of 8t7v by Molmil
Co-crystal structure of KRIT1 with a 1-hydroxy 2-naphthaldehyde derivative (6-(furan-2-yl)-2-hydroxy-1-naphthaldehyde)
Descriptor: (7M)-7-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde, Krev interaction trapped protein 1, MAGNESIUM ION, ...
Authors:Bruystens, J.G.H.
Deposit date:2023-06-21
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Targeted Reversible Covalent Modification of a Noncatalytic Lysine of the Krev Interaction Trapped 1 Protein Enables Site-Directed Screening for Protein-Protein Interaction Inhibitors.
Acs Pharmacol Transl Sci, 6, 2023
8SU8
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BU of 8su8 by Molmil
Co-crystal structure of KRIT1 with a 1-hydroxy 2-naphthaldehyde derivative (6-(furan-2-yl)-2-hydroxy-1-naphthaldehyde).
Descriptor: (6P)-6-(furan-2-yl)-2-hydroxynaphthalene-1-carbaldehyde, Krev interaction trapped protein 1, MAGNESIUM ION, ...
Authors:Bruystens, J.G.H.
Deposit date:2023-05-11
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Targeted Reversible Covalent Modification of a Noncatalytic Lysine of the Krev Interaction Trapped 1 Protein Enables Site-Directed Screening for Protein-Protein Interaction Inhibitors.
Acs Pharmacol Transl Sci, 6, 2023
8T09
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BU of 8t09 by Molmil
Co-crystal structure of KRIT1 with a 1-hydroxy 2-naphthaldehyde derivative (6-ethynyl-2-hydroxy-1-naphthaldehyde)
Descriptor: 6-ethynyl-2-hydroxynaphthalene-1-carbaldehyde, Krev interaction trapped protein 1, MAGNESIUM ION, ...
Authors:Bruystens, J.G.H.
Deposit date:2023-05-31
Release date:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Targeted Reversible Covalent Modification of a Noncatalytic Lysine of the Krev Interaction Trapped 1 Protein Enables Site-Directed Screening for Protein-Protein Interaction Inhibitors.
Acs Pharmacol Transl Sci, 6, 2023
7LBN
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BU of 7lbn by Molmil
X-ray crystal structure of the SARS-CoV-2 main protease with Calpain I Inhibitor
Descriptor: 3C-like proteinase, Calpain I Inhibitor, SULFATE ION
Authors:Narwal, M, Murakami, K.S.
Deposit date:2021-01-08
Release date:2021-02-24
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay.
Commun Biol, 5, 2022
7LKE
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BU of 7lke by Molmil
X-ray crystal structure of the SARS-CoV-2 main protease in space group C2
Descriptor: 3C-like proteinase
Authors:Narwal, M, Murakami, K.S.
Deposit date:2021-02-02
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay.
Commun Biol, 5, 2022
7LKD
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BU of 7lkd by Molmil
X-ray crystal structure of the SARS-CoV-2 main protease in space group P21.
Descriptor: 3C-like proteinase
Authors:Narwal, M, Murakami, K.S.
Deposit date:2021-02-02
Release date:2021-04-14
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay.
Commun Biol, 5, 2022
6S3A
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BU of 6s3a by Molmil
Coxsackie B3 2C protein in complex with S-Fluoxetine
Descriptor: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 2C protein, CHLORIDE ION, ...
Authors:El Kazzi, P, Papageorgiou, N, Ferron, F.P, Bauer, L, van Kuppeveld, F, Coutard, B.
Deposit date:2019-06-24
Release date:2021-01-13
Last modified:2022-06-01
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Fluoxetine targets an allosteric site in the enterovirus 2C AAA+ ATPase and stabilizes a ring-shaped hexameric complex.
Sci Adv, 8, 2022
6T3W
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BU of 6t3w by Molmil
Coxsackie B3 2C protein in complex with S-Fluoxetine
Descriptor: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine, 2C protein, SODIUM ION, ...
Authors:El Kazzi, P, Papageorgiou, N, Ferron, F.P, Bauer, L, van Kuppeveld, F, Coutard, B.
Deposit date:2019-10-11
Release date:2020-11-18
Last modified:2022-06-01
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Fluoxetine targets an allosteric site in the enterovirus 2C AAA+ ATPase and stabilizes a ring-shaped hexameric complex.
Sci Adv, 8, 2022
5EC8
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BU of 5ec8 by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND COMPOUND BF175
Descriptor: 2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid, Genome polyprotein, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-20
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.714 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5E9Q
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BU of 5e9q by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF174
Descriptor: 2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid, Genome polyprotein, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-15
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5EIF
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BU of 5eif by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB2C3
Descriptor: 2-azanyl-4-methyl-benzoic acid, Genome polyprotein, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-29
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5EHG
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BU of 5ehg by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF341
Descriptor: 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid, RNA-directed RNA polymerase NS5, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-28
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5EKX
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BU of 5ekx by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYLMETHIONINE AND FRAGMENT NB2E11
Descriptor: 4-chloro-5-methylbenzene-1,2-diamine, NS5 METHYLTRANSFERASE, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-11-04
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5EHI
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BU of 5ehi by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF287
Descriptor: 4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid, NS5 methyltransferase dengue virus, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-28
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.303 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016
5EIW
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BU of 5eiw by Molmil
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2
Descriptor: 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE, NS5 methyltransferase, S-ADENOSYLMETHIONINE
Authors:Barral, K, Bricogne, G, Sharff, A.
Deposit date:2015-10-30
Release date:2016-10-26
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.611 Å)
Cite:Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Eur.J.Med.Chem., 125, 2016

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