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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
4WHB
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BU of 4whb by Molmil
Crystal structure of phenylurea hydrolase B
Descriptor: Phenylurea hydrolase B, ZINC ION
Authors:Sugrue, E, Carr, P.D, Khurana, J.L, Jackson, C.J.
Deposit date:2014-09-21
Release date:2015-02-11
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.958 Å)
Cite:Evolutionary Expansion of the Amidohydrolase Superfamily in Bacteria in Response to the Synthetic Compounds Molinate and Diuron.
Appl.Environ.Microbiol., 81, 2015
4WGX
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BU of 4wgx by Molmil
Crystal Structure of Molinate Hydrolase
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, COBALT (II) ION, Molinate hydrolase
Authors:Sugrue, E, Carr, P.D, Fraser, N.J, Hopkins, D.H, Jackson, C.J.
Deposit date:2014-09-19
Release date:2015-02-11
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Evolutionary Expansion of the Amidohydrolase Superfamily in Bacteria in Response to the Synthetic Compounds Molinate and Diuron.
Appl.Environ.Microbiol., 81, 2015
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
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
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
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
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
6WKB
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BU of 6wkb by Molmil
Human S-adenosylmethionine synthetase co-crystallized with UppNHp and Met
Descriptor: 1,2-ETHANEDIOL, 5'-deoxyuridine, D-METHIONINE, ...
Authors:Tan, L.L, Jackson, C.J.
Deposit date:2020-04-15
Release date:2021-04-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:S-adenosylmethionine synthetase
To Be Published
7RFD
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BU of 7rfd by Molmil
E. coli peptidyl-prolyl cis-trans isomerase, mutant Phe4Ala Phe27CF3-Phe/Phe98CF3-Phe
Descriptor: Peptidyl-prolyl cis-trans isomerase
Authors:Frkic, R.L, Otting, G, Jackson, C.J.
Deposit date:2021-07-14
Release date:2021-09-29
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.35 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
7RG8
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BU of 7rg8 by Molmil
Crystal Structure of a Stable Heparanase Mutant
Descriptor: ACETATE ION, Heparanase 50 kDa subunit, Heparanase 8 kDa subunit, ...
Authors:Whitefield, C, Hong, N.S, Jackson, C.J.
Deposit date:2021-07-14
Release date:2022-03-02
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Computational design and experimental characterisation of a stable human heparanase variant.
Rsc Chem Biol, 3, 2022
8EKG
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BU of 8ekg by Molmil
MHETase variant Thr159Val, Met192Tyr, Tyr252Phe, Tyr503Trp
Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-09-20
Release date:2023-10-18
Last modified:2024-07-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Increasing the Soluble Expression and Whole-Cell Activity of the Plastic-Degrading Enzyme MHETase through Consensus Design.
Biochemistry, 63, 2024
8EU1
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BU of 8eu1 by Molmil
Ancestral PETase 35_442 Mutant F93L
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Polyethylene terephthalate hydrolase, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-10-18
Release date:2023-11-01
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Ancestral PETase 35_442 Mutant F93L
To Be Published
8ETY
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BU of 8ety by Molmil
Ancestral PETase 35_442
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-10-18
Release date:2023-11-01
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Ancestral PETase 35_442
To Be Published
8ETZ
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BU of 8etz by Molmil
Ancestral PETase 35_442 Mutant E13D
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-10-18
Release date:2023-11-01
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Ancestral PETase 35_442 Mutant E13D
To Be Published
8EU0
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BU of 8eu0 by Molmil
Ancestral PETase 35_442 Mutant E27Q
Descriptor: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Polyethylene terephthalate hydrolase, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-10-18
Release date:2023-11-01
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Ancestral PETase 35_442 Mutant E27Q
To Be Published
8ETX
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BU of 8etx by Molmil
Ancestral PETase 55_547
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Polyethylene terephthalate hydrolase, ...
Authors:Saunders, J.W, Frkic, R.L, Jackson, C.J.
Deposit date:2022-10-18
Release date:2023-11-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Ancestral PETase 55_547
To Be Published
8F9Y
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BU of 8f9y by Molmil
SAL1 from Arabidopsis thaliana
Descriptor: MAGNESIUM ION, PHOSPHATE ION, SAL1 phosphatase
Authors:Frkic, R.L, Kaczmarski, J.A, Tan, L, Jackson, C.J.
Deposit date:2022-11-24
Release date:2023-01-18
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Sensing and signaling of oxidative stress in chloroplasts by inactivation of the SAL1 phosphoadenosine phosphatase.
Proc.Natl.Acad.Sci.USA, 113, 2016
8F9X
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BU of 8f9x by Molmil
Cyclase-PTE
Descriptor: 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
Authors:Ji, D, Frkic, R.L, Jackson, C.J.
Deposit date:2022-11-24
Release date:2023-12-06
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Cyclase-PTE
To Be Published
8D1D
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BU of 8d1d by Molmil
PROSS PETase
Descriptor: CALCIUM ION, Poly(ethylene terephthalate) hydrolase
Authors:Vongsouthi, V, Jackson, C.J, Tan, L.
Deposit date:2022-05-27
Release date:2022-09-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:PROSS PETase
To Be Published
8E07
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BU of 8e07 by Molmil
Crystal structure of HPSE P6 in complex with triose pentosan inhibitor
Descriptor: 2,3,4-tri-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose, ACETATE ION, AMMONIUM ION, ...
Authors:Whitefield, C, Jackson, C.J.
Deposit date:2022-08-08
Release date:2023-07-12
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Complex Inhibitory Mechanism of Glycomimetics with Heparanase.
Biochemistry, 62, 2023
8E08
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BU of 8e08 by Molmil
Crystal structure of HPSE P6 in complex with tetraose pentosan inhibitor
Descriptor: 2,3,4-tri-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose-(1-4)-2,3-di-O-sulfo-beta-D-xylopyranose, ACETATE ION, Heparanase 50 kDa subunit, ...
Authors:Whitefield, C, Jackson, C.J.
Deposit date:2022-08-08
Release date:2023-07-12
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Complex Inhibitory Mechanism of Glycomimetics with Heparanase.
Biochemistry, 62, 2023

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