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5LNL
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BU of 5lnl by Molmil
Crystal structure of Hsf 1608-1749 putative domain 1
Descriptor: Hsf
Authors:Thomsen, M, Wright, J, Ridley, J, Goldman, A.
Deposit date:2016-08-05
Release date:2017-02-15
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:The crystal structure of PD1, a Haemophilus surface fibril domain.
Acta Crystallogr F Struct Biol Commun, 73, 2017
7OE2
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BU of 7oe2 by Molmil
Model of closed pentamer of the Haliangium ochraceum encapsulin from symmetry expansion of icosahedral single particle reconstruction
Descriptor: Haliangium ochraceum Encapsulated ferritin localisation sequence, Linocin_M18 bacteriocin protein
Authors:Marles-Wright, J, Basle, A, Clarke, D.J, Ross, J.
Deposit date:2021-05-01
Release date:2022-02-09
Method:ELECTRON MICROSCOPY (2.4 Å)
Cite:Pore dynamics and asymmetric cargo loading in an encapsulin nanocompartment.
Sci Adv, 8, 2022
7ODW
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BU of 7odw by Molmil
Model of Haliangium ochraceum encapsulin from icosahedral single particle reconstruction
Descriptor: Linocin_M18 bacteriocin protein
Authors:Marles-Wright, J, Basle, A, Clarke, D.J, Ross, J.
Deposit date:2021-04-30
Release date:2022-03-09
Method:ELECTRON MICROSCOPY (2.5 Å)
Cite:Pore dynamics and asymmetric cargo loading in an encapsulin nanocompartment.
Sci Adv, 8, 2022
8C46
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BU of 8c46 by Molmil
N-Carbamoyl-beta-Alanine Amidohydrolases from Rhizobium radiobacter MDC 8606
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, N-carbamoyl-beta-alanine amidohydrolase, ZINC ION
Authors:Basle, A, Marles-Wright, J.
Deposit date:2023-01-02
Release date:2023-09-06
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structural and biochemical characterisation of the N-carbamoyl-beta-alanine amidohydrolase from Rhizobium radiobacter MDC 8606.
Febs J., 290, 2023
7OEU
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BU of 7oeu by Molmil
Model of open pentamer of the Haliangium ochraceum encapsulin from symmetry expansion of icosahedral single particle reconstruction
Descriptor: Haliangium ochraceum encapsulated ferritin, Linocin_M18 bacteriocin protein
Authors:Marles-Wright, J, Basle, A, Clarke, D.J, Ross, J.
Deposit date:2021-05-04
Release date:2022-02-09
Method:ELECTRON MICROSCOPY (2.64 Å)
Cite:Pore dynamics and asymmetric cargo loading in an encapsulin nanocompartment.
Sci Adv, 8, 2022
6SV1
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BU of 6sv1 by Molmil
Crystal structure of Rhodospirillum rubrum Rru_A0973 E34A variant
Descriptor: CALCIUM ION, Encapsulated Ferritin, FE (III) ION
Authors:Marles-Wright, J, He, D.
Deposit date:2019-09-17
Release date:2020-09-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Dissecting the structural and functional roles of a putative metal entry site in encapsulated ferritins.
J.Biol.Chem., 295, 2020
7POC
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BU of 7poc by Molmil
An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles
Descriptor: 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE
Authors:Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J.
Deposit date:2021-09-08
Release date:2022-09-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase.
Acs Sustain Chem Eng, 11, 2023
7POA
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BU of 7poa by Molmil
An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE, ...
Authors:Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J.
Deposit date:2021-09-08
Release date:2022-09-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase.
Acs Sustain Chem Eng, 11, 2023
7POB
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BU of 7pob by Molmil
An Irreversible, Promiscuous and Highly Thermostable Claisen-Condensation Biocatalyst Drives the Synthesis of Substituted Pyrroles
Descriptor: 8-amino-7-oxononanoate synthase/2-amino-3-ketobutyrate coenzyme A ligase, PYRIDOXAL-5'-PHOSPHATE, SODIUM ION
Authors:Basle, A, Ashley, B, Campopiano, D, Marles-Wright, J.
Deposit date:2021-09-08
Release date:2022-09-21
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2 Å)
Cite:Versatile Chemo-Biocatalytic Cascade Driven by a Thermophilic and Irreversible C-C Bond-Forming alpha-Oxoamine Synthase.
Acs Sustain Chem Eng, 11, 2023
6TH2
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BU of 6th2 by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.844 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
6TGV
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BU of 6tgv by Molmil
Crystal structure of Mycobacterium smegmatis CoaBC in complex with CTP and FMN
Descriptor: 1,2-ETHANEDIOL, CYTIDINE-5'-TRIPHOSPHATE, Coenzyme A biosynthesis bifunctional protein CoaBC, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-18
Release date:2020-11-25
Last modified:2021-06-30
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
6THC
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BU of 6thc by Molmil
Crystal structure of Mycobacterium smegmatis CoaB in complex with CTP and (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
Descriptor: (4-hydroxyphenyl)-[2,3,4-tris(oxidanyl)phenyl]methanone, ACETATE ION, CALCIUM ION, ...
Authors:Mendes, V, Blaszczyk, M, Bryant, O, Cory-Wright, J, Blundell, T.L.
Deposit date:2019-11-19
Release date:2020-11-25
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.033 Å)
Cite:Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Nat Commun, 12, 2021
5K1R
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BU of 5k1r by Molmil
Structure of Burkholderia pseudomallei K96243 sphingosine-1-phosphate lyase Bpss2021
Descriptor: Burkholderia pseudomallei sphingosine-1-phosphate lyase Bpss2021, PYRIDOXAL-5'-PHOSPHATE
Authors:Mclean, C.J, Campopiano, D.J, Marles-Wright, J.
Deposit date:2016-05-18
Release date:2016-11-02
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.104 Å)
Cite:Characterization of homologous sphingosine-1-phosphate lyase isoforms in the bacterial pathogen Burkholderia pseudomallei.
J. Lipid Res., 58, 2017
7NWR
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BU of 7nwr by Molmil
Structure of BT1526, a myo-inositol-1-phosphate synthase
Descriptor: Inositol-3-phosphate synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION
Authors:Basle, A, Tang, G, Marles-Wright, J, Campopiano, D.
Deposit date:2021-03-17
Release date:2022-03-30
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Characterization of inositol lipid metabolism in gut-associated Bacteroidetes.
Nat Microbiol, 7, 2022
6SUW
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BU of 6suw by Molmil
Crystal structure of Rhodospirillum rubrum Rru_A0973 E31A variant
Descriptor: CALCIUM ION, FE (III) ION, Uncharacterized protein
Authors:Marles-Wright, J, He, D.
Deposit date:2019-09-17
Release date:2020-09-23
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Dissecting the structural and functional roles of a putative metal entry site in encapsulated ferritins.
J.Biol.Chem., 295, 2020
2XCN
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BU of 2xcn by Molmil
Crystal structure of HCV NS3 protease with a boronate inhibitor
Descriptor: MAGNESIUM ION, N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E.
Deposit date:2010-04-23
Release date:2010-06-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.02 Å)
Cite:Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
2XCF
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BU of 2xcf by Molmil
Crystal structure of HCV NS3 protease with a boronate inhibitor
Descriptor: CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE, MAGNESIUM ION, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Li, Q, Zhou, Y, Plattner, J.J, Baker, S.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, White, G.V, Mordaunt, J.E, Lazarides, L.X, Slater, M.J, Jarvest, R.L, Thommes, P, Ellis, M, Edge, C.M, Hubbard, J.A, Nassau, P, McDowell, B, Skarzynski, T.J, Rowland, P, Somers, D.O, Kazmierski, W.M, Grimes, R.M, Wright, L.L, Smith, G.K, Zou, W, Wright, J, Pennicott, L.E.
Deposit date:2010-04-22
Release date:2010-06-02
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Synthesis and Evaluation of Novel Alpha-Amino Cyclic Boronates as Inhibitors of Hcv Ns3 Protease.
Bioorg.Med.Chem.Lett., 20, 2010
2XNI
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BU of 2xni by Molmil
Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates
Descriptor: (1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-), MAGNESIUM ION, NS3 PROTEASE, ...
Authors:Li, X, Zhang, Y.-K, Liu, Y, Ding, C.Z, Zhou, Y, Li, Q, Plattner, J.J, Baker, S.J, Zhang, S, Kazmierski, W.M, Wright, L.L, Smith, G.K, Grimes, R.M, Crosby, R.M, Creech, K.L, Carballo, L.H, Slater, M.J, Jarvest, R.L, Thommes, P, Hubbard, J.A, Convery, M.A, Nassau, P.M, McDowell, W, Skarzynski, T.J, Qian, X, Fan, D, Liao, L, Ni, Z.-J, Pennicott, L.E, Zou, W, Wright, J.
Deposit date:2010-08-02
Release date:2011-08-17
Last modified:2012-09-26
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Novel Macrocyclic Hcv Ns3 Protease Inhibitors Derived from Alpha-Amino Cyclic Boronates.
Bioorg.Med.Chem.Lett., 20, 2010
3TTI
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BU of 3tti by Molmil
Crystal Structure of JNK3 complexed with CC-930, an orally active anti-fibrotic JNK inhibitor
Descriptor: GLYCEROL, Mitogen-activated protein kinase 10, trans-4-({9-[(3S)-tetrahydrofuran-3-yl]-8-[(2,4,6-trifluorophenyl)amino]-9H-purin-2-yl}amino)cyclohexanol
Authors:Plantevin-Krenitsky, V, Nadolny, L, Delgado, M, Ayala, L, Clareen, S, Hilgraf, R, Albers, R, Hegde, S, D'Sidocky, N, Sapienza, J, Wright, J, McCarrick, M, Bahmanyar, S, Chamberlain, P, Delker, S.L, Muir, J, Giegel, D, Xu, L, Celeridad, M, Lachowitzer, J, Bennett, B, Moghaddam, M, Khatsenko, O, Katz, J, Fan, R, Bai, A, Tang, Y, Shirley, M.A, Benish, B, Bodine, T, Blease, K, Raymon, H, Cathers, B.E, Satoh, Y.
Deposit date:2011-09-14
Release date:2012-02-01
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of CC-930, an orally active anti-fibrotic JNK inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
3TTJ
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BU of 3ttj by Molmil
Crystal Structure of JNK3 complexed with CC-359, a JNK inhibitor for the prevention of ischemia-reperfusion injury
Descriptor: 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine, Mitogen-activated protein kinase 10
Authors:Plantevin-Krenitsky, V, Delgado, M, Nadolny, L, Sahasrabudhe, K, Ayala, S, Clareen, S, Hilgraf, R, Albers, R, Kois, A, Hughes, K, Wright, J, Nowakowski, J, Sudbeck, E, Ghosh, S, Bahmanyar, S, Chamberlain, P, Muir, J, Cathers, B.E, Giegel, D, Xu, L, Celeridad, M, Moghaddam, M, Khatsenko, O, Omholt, P, Katz, J, Pai, S, Fan, R, Tang, Y, Shirley, M.A, Benish, B, Blease, K, Raymon, H, Bhagwat, S, Bennett, B, Satoh, Y.
Deposit date:2011-09-14
Release date:2012-01-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Aminopurine based JNK inhibitors for the prevention of ischemia reperfusion injury.
Bioorg.Med.Chem.Lett., 22, 2012
6G1F
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BU of 6g1f by Molmil
Crystal structure of D-phenylglycine aninotransferase (D-PhgAT) from Pseudomonas stutzeri with PLP internal aldimine
Descriptor: D-phenylglycine aminotransferase
Authors:Serpico, A, Marles-Wright, J, Campopiano, D.J.
Deposit date:2018-03-21
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.248 Å)
Cite:D-Phenylglycine aminotransferase (D-PhgAT) – substrate scope and structural insights of a stereo-inverting biocatalyst used in the preparation of aromatic amino acids
Catalysis Science And Technology, 2020
6GE8
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BU of 6ge8 by Molmil
Crystal structure of Mycobacterium tuberculosis BioA
Descriptor: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, MAGNESIUM ION, [(2~{S})-3-(1~{H}-indol-3-yl)-1-[(2~{E})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]hydrazinyl]-1-oxidanylidene-propan-2-yl]azanium
Authors:Ekstrom, A, Campopiano, D.J, Marles-Wright, J.
Deposit date:2018-04-25
Release date:2019-05-08
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.869 Å)
Cite:Crystal structure of Mycobacterium tuberculosis BioA
To Be Published
6HBS
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BU of 6hbs by Molmil
Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
Descriptor: Aminopentol aminotransferase, MAGNESIUM ION, PYRIDOXAL-5'-PHOSPHATE
Authors:Campopiano, D.J, Serpico, A, Marles-Wright, J.
Deposit date:2018-08-13
Release date:2019-08-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
To Be Published
6HBV
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BU of 6hbv by Molmil
Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
Descriptor: 4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPHATE, Aminopentol aminotransferase, MAGNESIUM ION, ...
Authors:Campopiano, D.J, Serpico, A, Marles-Wright, J.
Deposit date:2018-08-13
Release date:2019-08-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of PLP internal aldimine form of Sphingopyxis sp. MTA144 FumI protein
To Be Published
4TQX
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BU of 4tqx by Molmil
Molecular Basis of Streptococcus mutans Sortase A Inhibition by Chalcone.
Descriptor: ACETIC ACID, SULFATE ION, Sortase, ...
Authors:Wallock-Richards, D.J, Marles-Wright, J, Clarke, D.J, Maitra, A, Dodds, M, Hanley, B, Campopiano, D.J.
Deposit date:2014-06-12
Release date:2015-05-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.37 Å)
Cite:Molecular basis of Streptococcus mutans sortase A inhibition by the flavonoid natural product trans-chalcone.
Chem.Commun.(Camb.), 51, 2015

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