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5WCP
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BU of 5wcp by Molmil
Phosphotriesterase variant S7
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase, ...
Authors:Miton, C.M, Campbell, E.C, Jackson, C.J, Tokuriki, N.
Deposit date:2017-07-01
Release date:2019-01-23
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Phosphotriesterase variant S7
To Be Published
5W6B
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BU of 5w6b by Molmil
Phosphotriesterase variant S1
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase, ...
Authors:Miton, C.M, Campbell, E.C, Jackson, C.J, Tokuriki, N.
Deposit date:2017-06-16
Release date:2018-12-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.739 Å)
Cite:Phosphotriesterase variant S1
To Be Published
7N3J
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BU of 7n3j by Molmil
E. coli peptidyl-prolyl cis-trans isomerase, mutant Phe27CF3-Tyr/Phe98CF3-Tyr
Descriptor: Peptidyl-prolyl cis-trans isomerase B
Authors:Frkic, R.L, Otting, G, Jackson, C.J.
Deposit date:2021-06-01
Release date:2021-09-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2 Å)
Cite:Through-Space Scalar 19 F- 19 F Couplings between Fluorinated Noncanonical Amino Acids for the Detection of Specific Contacts in Proteins.
J.Am.Chem.Soc., 143, 2021
5TYL
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BU of 5tyl by Molmil
alpha-esterase-7 in complex with naphthalen-2-ylboronic acid
Descriptor: Carboxylic ester hydrolase, naphthalen-2-ylboronic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYJ
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BU of 5tyj by Molmil
alpha-esterase-7 in complex with (3-bromo-5-phenoxylphenyl)boronic acid
Descriptor: (3-bromo-5-phenoxyphenyl)boronic acid, Carboxylic ester hydrolase
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-20
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYN
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BU of 5tyn by Molmil
alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.531 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYK
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BU of 5tyk by Molmil
alpha-esterase-7 in complex with 3-chloro-4-[(2-fluorophenyl)methoxy]phenylborinic acid
Descriptor: Carboxylic ester hydrolase, {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TUJ
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BU of 5tuj by Molmil
Ancestral Cationic Amino Acid Solute Binding Protein (AncCDT-1)
Descriptor: Ancestral protein CDT-Anc1
Authors:Kaczmarski, J.A, Clifton, B.E, Carr, P.D, Jackson, C.J.
Deposit date:2016-11-06
Release date:2017-12-06
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (3.352 Å)
Cite:Evolution of cyclohexadienyl dehydratase from an ancestral solute-binding protein.
Nat. Chem. Biol., 14, 2018
5THM
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BU of 5thm by Molmil
Esterase-6 from Drosophila melanogaster
Descriptor: Esterase-6, N,N-dimethylboranamine
Authors:Fraser, N.J, Jackson, C.J.
Deposit date:2016-09-29
Release date:2017-03-08
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Molecular basis for the behavioral effects of the odorant degrading enzyme Esterase 6 in Drosophila.
Sci Rep, 7, 2017
5T0W
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BU of 5t0w by Molmil
Crystal structure of the ancestral amino acid-binding protein AncCDT-1, a precursor of cyclohexadienyl dehydratase
Descriptor: ARGININE, AncCDT-1
Authors:Clifton, B.E, Carr, P.D, Jackson, C.J.
Deposit date:2016-08-16
Release date:2017-09-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:To be published
To Be Published
5TYM
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BU of 5tym by Molmil
alpha-esterase-7 in complex with [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYP
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BU of 5typ by Molmil
alpha-esterase-7 in complex with (3-bromo-4-methylphenyl)boronic acid
Descriptor: (3-bromo-4-methylphenyl)boronic acid, Carboxylic ester hydrolase
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5TYO
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BU of 5tyo by Molmil
alpha-esterase-7 in complex with [3-(benzyloxy)-4-methylphenyl]borinic acid
Descriptor: Carboxylic ester hydrolase, [3-(benzyloxy)-4-methylphenyl]borinic acid
Authors:Correy, G.J, Jackson, C.J.
Deposit date:2016-11-21
Release date:2017-12-06
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Overcoming insecticide resistance through computational inhibitor design.
Proc.Natl.Acad.Sci.USA, 116, 2019
5DQ6
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BU of 5dq6 by Molmil
Mus musculus A20 OTU domain
Descriptor: Tumor necrosis factor alpha-induced protein 3
Authors:Mabbitt, P.D, Jackson, C.J.
Deposit date:2015-09-14
Release date:2015-12-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Mus musculus A20 OTU domain
To Be Published
5EH9
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BU of 5eh9 by Molmil
Indirect contributions of mutations underlie optimization of new enzyme function
Descriptor: 2-HYDROXYETHYL DISULFIDE, GLYCEROL, N-acyl homoserine lactonase AiiA, ...
Authors:Hong, N.-S, Jackson, C.J, Tokuriki, N, Yang, G, Baier, F.
Deposit date:2015-10-28
Release date:2016-09-07
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Conformational Tinkering Drives Evolution of a Promiscuous Activity through Indirect Mutational Effects.
Biochemistry, 55, 2016
3D03
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BU of 3d03 by Molmil
1.9A structure of Glycerophoshphodiesterase (GpdQ) from Enterobacter aerogenes
Descriptor: COBALT (II) ION, Phosphohydrolase
Authors:Hadler, K.S, Tanifum, E, Yip, S.H.-C, Miti, N, Guddat, L.W, Jackson, C.J, Gahan, L.R, Carr, P.D, Nguyen, K, Ollis, D.L, Hengge, A.C, Larrabee, J.A, Schenk, G.
Deposit date:2008-04-30
Release date:2008-10-14
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Substrate-promoted formation of a catalytically competent binuclear center and regulation of reactivity in a glycerophosphodiesterase from Enterobacter aerogenes.
J.Am.Chem.Soc., 130, 2008
6C2C
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BU of 6c2c by Molmil
The molecular basis for the functional evolution of an organophosphate hydrolysing enzyme
Descriptor: DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ZINC ION, ...
Authors:Hong, N.-S, Jackson, C.J, Carr, P.D, Tokuriki, N, Baier, F, Yang, G.
Deposit date:2018-01-08
Release date:2019-01-16
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (1.597 Å)
Cite:Higher-order epistasis shapes the fitness landscape of a xenobiotic-degrading enzyme.
Nat.Chem.Biol., 15, 2019
7R6O
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BU of 7r6o by Molmil
Pyrrolysyl-tRNA synthetase from methanogenic archaeon ISO4-G1 (G1PylRS)
Descriptor: 1,2-ETHANEDIOL, Pyrrolysyl-tRNA synthetase PylS, SULFATE ION
Authors:Frkic, R.L, Huber, T, Jackson, C.J.
Deposit date:2021-06-23
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Genetic Encoding of Cyanopyridylalanine for In-Cell Protein Macrocyclization by the Nitrile-Aminothiol Click Reaction.
Angew.Chem.Int.Ed.Engl., 61, 2022
7RNW
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BU of 7rnw by Molmil
SARS-CoV-2 Main Protease in complex with a cyclic peptide inhibitor
Descriptor: 3C-like proteinase, ACE-DTY-LEU-GLN-TYR-ALA-VAL-LEU-ARG-HIS-LYS-ARG-ARG-GLU-SEC
Authors:Frkic, R.L, Jackson, C.J.
Deposit date:2021-07-30
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Antiviral cyclic peptides targeting the main protease of SARS-CoV-2.
Chem Sci, 13, 2022
6DYS
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BU of 6dys by Molmil
C-terminal condensation domain of Ebony in complex with beta-alanyl-dopamine
Descriptor: CALCIUM ION, Ebony, N-[2-(3,4-dihydroxyphenyl)ethyl]-beta-alaninamide
Authors:Izore, T, Tailhades, J, Hansen, M.H, Kaczmarski, J.A, Jackson, C.J, Cryle, M.J.
Deposit date:2018-07-02
Release date:2019-01-30
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6DYN
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BU of 6dyn by Molmil
C-terminal condensation domain of Ebony in complex with Histamine
Descriptor: CALCIUM ION, Ebony, HISTAMINE
Authors:Izore, T, Tailhades, J, Hansen, M.H, Kaczmarski, J.A, Jackson, C.J, Cryle, M.J.
Deposit date:2018-07-02
Release date:2019-01-30
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.102 Å)
Cite:Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6DYO
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BU of 6dyo by Molmil
C-terminal condensation domain of Ebony in complex with L-Dopamine
Descriptor: CALCIUM ION, Ebony, L-DOPAMINE
Authors:Izore, T, Tailhades, J, Hansen, M.H, Kaczmarski, J.A, Jackson, C.J, Cryle, M.J.
Deposit date:2018-07-02
Release date:2019-01-30
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6DYM
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BU of 6dym by Molmil
C-terminal condensation domain of Ebony
Descriptor: CALCIUM ION, Ebony
Authors:Izore, T, Tailhades, J, Hansen, M.H, Kaczmarski, J.A, Jackson, C.J, Cryle, M.J.
Deposit date:2018-07-02
Release date:2019-01-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6DYR
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BU of 6dyr by Molmil
C-terminal condensation domain of Ebony in complex with Carcinine
Descriptor: Ebony, N-[2-(1H-imidazol-5-yl)ethyl]-beta-alaninamide
Authors:Izore, T, Tailhades, J, Hansen, M.H, Kaczmarski, J.A, Jackson, C.J, Cryle, M.J.
Deposit date:2018-07-02
Release date:2019-01-30
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Drosophila melanogasternonribosomal peptide synthetase Ebony encodes an atypical condensation domain.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
6ECI
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BU of 6eci by Molmil
Structure of the FAD binding protein MSMEG_5243 from Mycobacterium smegmatis
Descriptor: CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Pyridoxamine 5'-phosphate oxidase-related, ...
Authors:Ahmed, F.H, Antoney, J, Carr, P.D, Jackson, C.J.
Deposit date:2018-08-07
Release date:2018-12-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.69 Å)
Cite:FAD-sequestering proteins protect mycobacteria against hypoxic and oxidative stress.
J. Biol. Chem., 294, 2019

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