4UVI
 
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 23 | | Descriptor: | 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVD
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 6 | | Descriptor: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVE
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 9 | | Descriptor: | 2-(4,6-DIMETHYLPYRIMIDIN-2-YL)SULFANYLETHANOL, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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4UVG
 | | Discovery of pyrimidine isoxazoles InhA in complex with compound 15 | | Descriptor: | 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide, ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], MAGNESIUM ION, ... | | Authors: | Read, J.A, Gingell, H, Madhavapeddi, P, Ghorpade, S, Cowan, S. | | Deposit date: | 2014-08-05 | | Release date: | 2015-09-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
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6TBK
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | 5-(dimethylamino)-~{N}-[6-[(2~{R},3~{R},4~{S},5~{R})-3-(hydroxymethyl)-4,5-bis(oxidanyl)piperidin-2-yl]hexyl]naphthalene-1-sulfonamide, Beta-galactosidase, putative, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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6TBF
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | (1~{S},2~{S},3~{S},4~{R},5~{R})-4-(hydroxymethyl)-5-(octylamino)cyclopentane-1,2,3-triol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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6TBI
 | | Structure of a beta galactosidase with inhibitor | | Descriptor: | (1S,2S,3S,6R)-4-(hydroxymethyl)-6-(octylamino)cyclohex-4-ene-1,2,3-triol, ACETATE ION, Beta-galactosidase, ... | | Authors: | Offen, W, Davies, G. | | Deposit date: | 2019-11-01 | | Release date: | 2020-08-19 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Mechanistic Insights into the Chaperoning of Human Lysosomal-Galactosidase Activity: Highly Functionalized Aminocyclopentanes and C -5a-Substituted Derivatives of 4- epi -Isofagomine.
Molecules, 25, 2020
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7OMI
 | | Bs164 in complex with mannocyclophellitol epoxide | | Descriptor: | (1R,2S,4S,5R)-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Armstrong, Z, Mcgregor, N, Davies, G. | | Deposit date: | 2021-05-24 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Synthesis of broad-specificity activity-based probes for exo -beta-mannosidases.
Org.Biomol.Chem., 20, 2022
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6YQ7
 | | Taka-amylase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2020-06-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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6YQC
 | | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | | Descriptor: | (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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6YQB
 | | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol cyclosulfate inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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6YQ9
 | | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | | Descriptor: | (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | | Deposit date: | 2020-04-16 | | Release date: | 2021-02-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples.
J.Am.Chem.Soc., 143, 2021
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1O8P
 | | Unbound structure of CsCBM6-3 from Clostridium stercorarium | | Descriptor: | CALCIUM ION, PUTATUVE ENDO-XYLANASE | | Authors: | Boraston, A.B, Notenboom, V, Warren, R.A.J, Kilbrun, D.G, Rose, D.R, Davies, G.J. | | Deposit date: | 2002-11-28 | | Release date: | 2003-03-13 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and ligand binding of carbohydrate-binding module CsCBM6-3 reveals similarities with fucose-specific lectins and "galactose-binding" domains.
J. Mol. Biol., 327, 2003
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5M77
 | | a GH76 family enzyme structure | | Descriptor: | 1,2-ETHANEDIOL, 1-thio-alpha-D-mannopyranose-(1-6)-[(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside, Alpha-1,6-mannanase | | Authors: | Jin, Y, Williams, S, Davies, G. | | Deposit date: | 2016-10-26 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
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5N6T
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5N0F
 | | The catalytic domain, BcGH76, of Bacillus circulans Aman6 in complex with 1,6-ManSIFG | | Descriptor: | Alpha-1,6-mannanase, [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside | | Authors: | Jin, Y, Williams, S, Davies, G. | | Deposit date: | 2017-02-02 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
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5N6S
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8A09
 | | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4 | | Descriptor: | A hexameric barrel state of a de novo coiled-coil assembly: CC-Type2-(QgLaId)4, GLYCEROL | | Authors: | Martin, F.J.O, Rhys, G.G, Dawson, W.M, Woolfson, D.N. | | Deposit date: | 2022-05-27 | | Release date: | 2022-06-15 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
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6I31
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7NFJ
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7NFO
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7NFF
 | | An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24A. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CC-Type2-(LaId)4-I24A, GLYCEROL | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
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7NFL
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7NFM
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7NFK
 | | An octameric barrel state of a de novo coiled-coil assembly: CC-Type2-(LaId)4-I24S. | | Descriptor: | CC-Type2-(LaId)4-I24S, ISOPROPYL ALCOHOL | | Authors: | Rhys, G.G, Dawson, W.M, Brady, R.L, Woolfson, D.N. | | Deposit date: | 2021-02-07 | | Release date: | 2022-03-02 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Differential sensing with arrays of de novo designed peptide assemblies.
Nat Commun, 14, 2023
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