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7P1R
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BU of 7p1r by Molmil
Structure of Trichophyton Rubrum KDNase in complex with 2,3-difluoro-KDN
Descriptor: 3-deoxy-3-fluoro-D-erythro-alpha-L-manno-non-2-ulopyranosonic acid, Extracellular sialidase/neuraminidase, PHOSPHATE ION, ...
Authors:Gloster, T.M, McMahon, S.A.
Deposit date:2021-07-02
Release date:2021-10-20
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens.
Acs Chem.Biol., 16, 2021
7P1D
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BU of 7p1d by Molmil
Structure of KDNase from Aspergillus Terrerus in complex with 2-keto-3-deoxynononic acid
Descriptor: CALCIUM ION, Sialidase domain-containing protein, deamino-alpha-neuraminic acid
Authors:Gloster, T.M, McMahon, S.A.
Deposit date:2021-07-01
Release date:2021-10-20
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens.
Acs Chem.Biol., 16, 2021
7P1V
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BU of 7p1v by Molmil
Apo structure of KDNase from Trichophyton Rubrum
Descriptor: CALCIUM ION, Extracellular sialidase/neuraminidase, GLYCEROL
Authors:Gloster, T.M, McMahon, S.A.
Deposit date:2021-07-02
Release date:2021-10-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Kinetic and Structural Characterization of Sialidases (Kdnases) from Ascomycete Fungal Pathogens.
Acs Chem.Biol., 16, 2021
6PNX
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BU of 6pnx by Molmil
Crystal Structure of an Asymmetric Dimer of FGF Receptor 3 Kinases Trapped in A-loop Tyrosine Transphosphorylation Reaction
Descriptor: Fibroblast growth factor receptor 3, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, SULFATE ION
Authors:Mohammadi, M.
Deposit date:2019-07-03
Release date:2020-01-22
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.199 Å)
Cite:Molecular basis for receptor tyrosine kinase A-loop tyrosine transphosphorylation.
Nat.Chem.Biol., 16, 2020
6G6V
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BU of 6g6v by Molmil
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 4-(2-carboxybenzoyl)-2-nitrobenzoic acid at 1.9A resolution.
Descriptor: 4-(2-carboxyphenyl)carbonyl-2-nitro-benzoic acid, Phosphopantetheine adenylyltransferase
Authors:Blaszczyk, M, Blundell, T.L.
Deposit date:2018-04-03
Release date:2019-04-10
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.942 Å)
Cite:Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors
To Be Published
4I5P
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BU of 4i5p by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
Descriptor: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
Authors:Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P.
Deposit date:2012-11-28
Release date:2013-12-25
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.738 Å)
Cite:Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
5A8E
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BU of 5a8e by Molmil
thermostabilised beta1-adrenoceptor with rationally designed inverse agonist 7-methylcyanopindolol bound
Descriptor: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile, ...
Authors:Sato, T, Baker, J.G, Warne, T, Brown, G.A, Congreve, M, Leslie, A.G.W, Tate, C.G.
Deposit date:2015-07-15
Release date:2015-09-30
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Pharmacological Analysis and Structure Determination of 7-Methylcyanopindolol-Bound Beta1-Adrenergic Receptor.
Mol.Pharmacol., 88, 2015
4I6H
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BU of 4i6h by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain
Descriptor: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-4-yl)-1H-imidazol-1-yl]-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
Authors:Pan, H.
Deposit date:2012-11-29
Release date:2013-08-14
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce alpha-Synuclein Phosphorylation in Rat Brain
Chemmedchem, 8, 2013
4I6F
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BU of 4i6f by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
Descriptor: (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(2-phenyl-1H-imidazol-1-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
Authors:Pan, H.
Deposit date:2012-11-29
Release date:2013-11-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
4I6B
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BU of 4i6b by Molmil
Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain
Descriptor: (7R)-8-cyclopentyl-7-ethyl-5-methyl-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2
Authors:Pan, H.
Deposit date:2012-11-29
Release date:2013-11-20
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
6I2U
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BU of 6i2u by Molmil
Aurora-A kinase domain in complex with Coenzyme A
Descriptor: Aurora kinase A, COENZYME A, DI(HYDROXYETHYL)ETHER, ...
Authors:Burgess, S.G, Bayliss, R.
Deposit date:2018-11-02
Release date:2019-10-02
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Covalent Aurora A regulation by the metabolic integrator coenzyme A.
Redox Biol, 28, 2019
7YY0
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BU of 7yy0 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with 4'-phosphopantetheine
Descriptor: 4'-PHOSPHOPANTETHEINE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.745 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY5
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BU of 7yy5 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 9
Descriptor: 2-naphthalen-2-ylethanoic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY6
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BU of 7yy6 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 10
Descriptor: 6-methylpyridine-2,3-dicarboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.506 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY1
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BU of 7yy1 by Molmil
Mycobacterium abscessus Phosphopantetheine adenylyltransferase ternary complex with 4'-phosphopantetheine & non-hydrolyzable ATP analogue (AMPCPP)
Descriptor: 4'-PHOSPHOPANTETHEINE, DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.697 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY9
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BU of 7yy9 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 13
Descriptor: 2-azanyl-4-chloranyl-benzenecarbonitrile, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.485 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYB
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BU of 7yyb by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 15
Descriptor: 4-hydroxy-6-methyl-2H-1-benzopyran-2-one, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.751 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY3
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BU of 7yy3 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7
Descriptor: 5-fluoroindole-2-carboxylic acid, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.535 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YWM
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BU of 7ywm by Molmil
Crystal structure of Mycobacterium abcessus Phosphopantetheine adenylyltransferase in complex with ATP
Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-14
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.624 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY2
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BU of 7yy2 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20
Descriptor: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.598 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY8
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BU of 7yy8 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12
Descriptor: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.516 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYC
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BU of 7yyc by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 16
Descriptor: 2-indol-1-ylethanoic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.499 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY7
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BU of 7yy7 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 11
Descriptor: 3-hydroxynaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase, SULFATE ION
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.538 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YY4
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BU of 7yy4 by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 8
Descriptor: 6-fluoranylnaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.671 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022
7YYA
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BU of 7yya by Molmil
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14
Descriptor: 3-indol-1-ylpropanoic acid, Phosphopantetheine adenylyltransferase
Authors:Thomas, S.E, Coyne, A.G, Blundell, T.L.
Deposit date:2022-02-17
Release date:2022-06-29
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.807 Å)
Cite:Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design.
Front Mol Biosci, 9, 2022

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