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2MS3
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BU of 2ms3 by Molmil
The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli
Descriptor: Anaerobic nitric oxide reductase flavorubredoxin, ZINC ION
Authors:Turner, D.L, Silva, E, Lamosa, P.M, Teixeira, M.
Deposit date:2014-07-22
Release date:2015-07-22
Method:SOLUTION NMR
Cite:The NMR structure of the rubredoxin domain of the NO Reductase Flavorubredoxin from Escherichia coli
To be Published
7JUJ
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BU of 7juj by Molmil
Cruzain bound to Gallinamide inhibitor
Descriptor: Cruzipain, POTASSIUM ION, gallinamide A, ...
Authors:Silva, E.B, Sharma, V, Alvarez, L.H, Gerwick, W.H, McKerrow, J.H, Podust, L.M.
Deposit date:2020-08-19
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
6N3S
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BU of 6n3s by Molmil
Crystal structure of apo-cruzain
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Rodrigues, F.T.G, Ferreira, R.S, Brandstetter, H.
Deposit date:2018-11-16
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
6O2X
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BU of 6o2x by Molmil
Structure of cruzain bound to MMTS inhibitor
Descriptor: 1,2-ETHANEDIOL, Cruzipain, PHOSPHATE ION
Authors:Silva, E.B, Dall, E, Ferreira, R.S, Brandstetter, H.
Deposit date:2019-02-25
Release date:2019-05-29
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.193 Å)
Cite:Cruzain structures: apocruzain and cruzain bound to S-methyl thiomethanesulfonate and implications for drug design.
Acta Crystallogr.,Sect.F, 75, 2019
3IGM
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BU of 3igm by Molmil
A 2.2A crystal structure of the AP2 domain of PF14_0633 from P. falciparum, bound as a domain-swapped dimer to its cognate DNA
Descriptor: 5'-D(*TP*GP*CP*AP*TP*GP*CP*A)-3', PF14_0633 protein
Authors:Lindner, S.E, De Silva, E, Keck, J.L, Llinas, M.
Deposit date:2009-07-28
Release date:2009-11-10
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structural Determinants of DNA Binding by a P. falciparum ApiAP2 Transcriptional Regulator.
J.Mol.Biol., 395, 2010
5LMC
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BU of 5lmc by Molmil
Oxidized flavodiiron core of Escherichia coli flavorubredoxin, including the Fe-4SG atoms from its rubredoxin domain
Descriptor: ACETIC ACID, Anaerobic nitric oxide reductase flavorubredoxin, CACODYLATE ION, ...
Authors:Romao, C.V, Borges, P.T, Vicente, J.B, Carrondo, M.A, Teixeira, M, Frazao, C.
Deposit date:2016-07-29
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure of Escherichia coli Flavodiiron Nitric Oxide Reductase.
J.Mol.Biol., 428, 2016
5LLD
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BU of 5lld by Molmil
Flavodiiron core of Escherichia coli flavorubredoxin in the reduced form.
Descriptor: Anaerobic nitric oxide reductase flavorubredoxin, FE (III) ION, FLAVIN MONONUCLEOTIDE, ...
Authors:Romao, C.V, Borges, P.T, Vicente, J.B, Carrondo, M.A, Teixeira, M, Frazao, C.
Deposit date:2016-07-27
Release date:2016-10-19
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.651 Å)
Cite:Structure of Escherichia coli Flavodiiron Nitric Oxide Reductase.
J.Mol.Biol., 428, 2016
7X6K
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BU of 7x6k by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w
Descriptor: 1H-indole-2-carbaldehyde, 3C-like proteinase
Authors:Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
Deposit date:2022-03-07
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
7X6J
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BU of 7x6j by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af
Descriptor: 3C-like proteinase, quinoline-2-carboxylic acid
Authors:Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
Deposit date:2022-03-07
Release date:2022-07-06
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
7S19
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BU of 7s19 by Molmil
Crystal structure of cruzain with gallinamide analog from 2-indolyl series
Descriptor: Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
Authors:Sharma, V, Podust, L.M.
Deposit date:2021-09-01
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
7S18
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BU of 7s18 by Molmil
Crystal structure of cruzain with gallinamide analog from 2-biaryl series
Descriptor: Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide
Authors:Sharma, V, Podust, L.M.
Deposit date:2021-09-01
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi .
J.Med.Chem., 65, 2022
6URA
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BU of 6ura by Molmil
Crystal structure of RUBISCO from Promineofilum breve
Descriptor: 2-CARBOXYARABINITOL-1,5-DIPHOSPHATE, MAGNESIUM ION, Ribulose bisphosphate carboxylase large chain
Authors:Pereira, J.H, Banda, D.M, Liu, A.K, Shih, P.M, Adams, P.D.
Deposit date:2019-10-23
Release date:2020-08-19
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Novel bacterial clade reveals origin of form I Rubisco.
Nat.Plants, 6, 2020
8E1Y
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BU of 8e1y by Molmil
Crystal Structure of SARS-CoV-2 Main protease A193S mutant in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-11
Release date:2022-08-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZ9
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BU of 8dz9 by Molmil
Crystal Structure of SARS-CoV-2 Main protease G143S mutant in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-08-24
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.664 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZA
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BU of 8dza by Molmil
Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.961 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZ6
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BU of 8dz6 by Molmil
Crystal Structure of SARS-CoV-2 Main protease mutant Q189K in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.366 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZ0
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BU of 8dz0 by Molmil
Crystal Structure of SARS-CoV-2 Main protease in complex with Ensitrelvir
Descriptor: 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZ1
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BU of 8dz1 by Molmil
Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir
Descriptor: 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, DIMETHYL SULFOXIDE, Replicase polyprotein 1ab
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.08 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8DZ2
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BU of 8dz2 by Molmil
Crystal Structure of SARS-CoV-2 Main protease in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Oliva, G, Godoy, A.S.
Deposit date:2022-08-06
Release date:2022-10-05
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.129 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8E25
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BU of 8e25 by Molmil
Crystal Structure of SARS-CoV-2 Main Protease M49I mutant in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, DIMETHYL SULFOXIDE, Replicase polyprotein 1ab
Authors:Noske, G.D, Godoy, A.S, Oliva, G.
Deposit date:2022-08-14
Release date:2022-10-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.868 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
8E26
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BU of 8e26 by Molmil
Crystal Structure of SARS-CoV-2 Main Protease N142S mutant in complex with Nirmatrelvir
Descriptor: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
Authors:Noske, G.D, Godoy, A.S, Oliva, G.
Deposit date:2022-08-14
Release date:2022-10-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.845 Å)
Cite:Structural basis of nirmatrelvir and ensitrelvir activity against naturally occurring polymorphisms of the SARS-CoV-2 main protease.
J.Biol.Chem., 299, 2023
4D02
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BU of 4d02 by Molmil
The crystallographic structure of Flavorubredoxin from Escherichia coli
Descriptor: ANAEROBIC NITRIC OXIDE REDUCTASE FLAVORUBREDOXIN, CHLORIDE ION, FE (III) ION, ...
Authors:Romao, C.V, Vicente, J.B, Bandeiras, T, Carrondo, M.A, Teixeira, M, Frazao, C.
Deposit date:2014-04-23
Release date:2014-09-03
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.755 Å)
Cite:Structure of Escherichia Coli Flavodiiron Nitric Oxide Reductase.
J.Mol.Biol., 428, 2016

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