6TN0
 
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | 2,4-bis(oxidanyl)benzamide, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.905 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMQ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{S})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.112 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TMZ
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | MAGNESIUM ION, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, [2,4-bis(oxidanyl)phenyl]-[(1~{R})-6,7-dimethoxy-1-pyridin-3-yl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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6TN2
 | | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures | | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, ... | | Authors: | Baker, L.M, Aimon, A, Murray, J.B, Surgenor, A.E, Matassova, N, Roughley, S.D, von Delft, F, Hubbard, R.E. | | Deposit date: | 2019-12-05 | | Release date: | 2020-10-14 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.768 Å) | | Cite: | Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures
Commun Chem, 2020
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5J6A
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46 | | Descriptor: | (3S)-3-amino-4-[4-({2-[(2,4-dihydroxyphenyl)sulfonyl]-2H-isoindol-5-yl}amino)piperidin-1-yl]-4-oxobutanamide, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2016-04-04 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.045 Å) | | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
J. Med. Chem., 60, 2017
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5J71
 | | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35 | | Descriptor: | 4-({5-[(piperidin-4-yl)amino]-1,3-dihydro-2H-isoindol-2-yl}sulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, ... | | Authors: | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Wynn, R.M, Chuang, D.T. | | Deposit date: | 2016-04-05 | | Release date: | 2017-01-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Development of Dihydroxyphenyl Sulfonylisoindoline Derivatives as Liver-Targeting Pyruvate Dehydrogenase Kinase Inhibitors.
J. Med. Chem., 60, 2017
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5XT6
 | | A sulfur-transferring catalytic intermediate of SufS-SufU complex from Bacillus subtilis | | Descriptor: | 2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-PROPIONIC ACID, Cysteine desulfurase SufS, ZINC ION, ... | | Authors: | Fujishiro, T, Kunichika, K, Takahashi, Y. | | Deposit date: | 2017-06-17 | | Release date: | 2017-12-20 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Zinc-Ligand Swapping Mediated Complex Formation and Sulfur Transfer between SufS and SufU for Iron-Sulfur Cluster Biogenesis in Bacillus subtilis
J. Am. Chem. Soc., 139, 2017
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6V0T
 | | Crystal Structure of Catalytic Subunit of Bovine Pyruvate Dehydrogenase Phosphatase 1 - Catalytic Domain | | Descriptor: | MANGANESE (II) ION, SULFATE ION, [Pyruvate dehydrogenase [acetyl-transferring]]-phosphatase 1, ... | | Authors: | Guo, Y, Qiu, W, Ernst, S.R, Carroll, D.W, Hackert, M.L. | | Deposit date: | 2019-11-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the catalytic subunit of bovine pyruvate dehydrogenase phosphatase.
Acta Crystallogr.,Sect.F, 76, 2020
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7QH2
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6KMA
 | | Crystal structure of SucA with glycolaldehyde-1-13C from Vibrio vulnificus | | Descriptor: | 2-oxidanylethanal, CALCIUM ION, HEXAETHYLENE GLYCOL, ... | | Authors: | Seo, P.W, Kim, J.S. | | Deposit date: | 2019-07-31 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.282 Å) | | Cite: | Understanding the molecular properties of the E1 subunit (SucA) of alpha-ketoglutarate dehydrogenase complex from Vibrio vulnificus for the enantioselective ligation of acetaldehydes into (R)-acetoin.
Catalysis Science And Technology, 2020
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6KM9
 | | Crystal structure of SucA from Vibrio vulnificus | | Descriptor: | CALCIUM ION, HEXAETHYLENE GLYCOL, MAGNESIUM ION, ... | | Authors: | Seo, P.W, Kim, J.S. | | Deposit date: | 2019-07-31 | | Release date: | 2020-08-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.724 Å) | | Cite: | Understanding the molecular properties of the E1 subunit (SucA) of alpha-ketoglutarate dehydrogenase complex from Vibrio vulnificus for the enantioselective ligation of acetaldehydes into (R)-acetoin.
Catalysis Science And Technology, 2020
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6LIN
 | | Crystal structure of human PDK2 complexed with GM10030 | | Descriptor: | 4-[[[4-[3,5-bis(fluoranyl)-4-(4-oxidanyl-4-oxidanylidene-butoxy)phenyl]-5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]benzoic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Kang, J, Kim, J. | | Deposit date: | 2019-12-12 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds.
Biochem.Biophys.Res.Commun., 527, 2020
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6LIO
 | | Crystal structure of human PDK2 complexed with GM67520 | | Descriptor: | 4-[[[5-[5-chloranyl-2,4-bis(oxidanyl)phenyl]-4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-1,2-oxazol-3-yl]carbonylamino]methyl]cyclohexane-1-carboxylic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Kang, J, Kim, J. | | Deposit date: | 2019-12-12 | | Release date: | 2020-09-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Structural basis for the inhibition of PDK2 by novel ATP- and lipoyl-binding site targeting compounds.
Biochem.Biophys.Res.Commun., 527, 2020
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6LIL
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8DVQ
 | | CA domain of VanSA histidine kinase | | Descriptor: | CADMIUM ION, Sensor protein VanS | | Authors: | Loll, P.J. | | Deposit date: | 2022-07-29 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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8DX0
 | | VanSC CA domain | | Descriptor: | Histidine kinase, MAGNESIUM ION | | Authors: | Loll, P.J. | | Deposit date: | 2022-08-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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8DWZ
 | | CA domain of VanSA histidine kinase, 7 keV data | | Descriptor: | CADMIUM ION, Sensor protein VanS | | Authors: | Loll, P.J. | | Deposit date: | 2022-08-02 | | Release date: | 2023-03-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure of VanS from vancomycin-resistant enterococci: A sensor kinase with weak ATP binding.
J.Biol.Chem., 299, 2023
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3T9J
 | | Crystal structure HP-NAP from strain YS39 in apo form | | Descriptor: | 1,2-ETHANEDIOL, Neutrophil-activating protein | | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | | Deposit date: | 2011-08-03 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP)
Acta Crystallogr.,Sect.F, 68, 2012
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5YGE
 | | ArgA complexed with AceCoA and glutamate | | Descriptor: | ACETYL COENZYME *A, Amino-acid acetyltransferase, CACODYLIC ACID, ... | | Authors: | Yang, X, Wu, L, Ran, Y, Xu, A, Zhang, B, Yang, X, Zhang, R, Rao, Z, Li, J. | | Deposit date: | 2017-09-22 | | Release date: | 2017-10-11 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.039 Å) | | Cite: | Crystal structure of l-glutamate N-acetyltransferase ArgA from Mycobacterium tuberculosis
Biochim. Biophys. Acta, 1865, 2017
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3TA8
 | | Crystal structure HP-NAP from strain YS39 iron loaded (cocrystallization 5mM) | | Descriptor: | 1,2-ETHANEDIOL, FE (III) ION, Neutrophil-activating protein | | Authors: | Tsuruta, O, Yokoyama, H, Fujii, S. | | Deposit date: | 2011-08-03 | | Release date: | 2012-02-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A new crystal lattice structure of Helicobacter pylori neutrophil-activating protein (HP-NAP)
Acta Crystallogr.,Sect.F, 68, 2012
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2HD4
 | | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution | | Descriptor: | 8-mer Peptide from Lactotransferrin, ACETIC ACID, CALCIUM ION, ... | | Authors: | Prem Kumar, R, Singh, A.K, Singh, N, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2006-06-20 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure of proteinase K inhibited by a lactoferrin octapeptide Gly-Asp-Glu-Gln-Gly-Glu-Asn-Lys at 2.15 A resolution
To be Published
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4PV6
 | | Crystal Structure Analysis of Ard1 from Thermoplasma volcanium | | Descriptor: | ACETYL COENZYME *A, COENZYME A, N-terminal acetyltransferase complex subunit [ARD1] | | Authors: | Ma, C, Lee, S.J, Lee, B.J. | | Deposit date: | 2014-03-15 | | Release date: | 2015-01-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Structure of Thermoplasma volcanium Ard1 belongs to N-acetyltransferase family member suggesting multiple ligand binding modes with acetyl coenzyme A and coenzyme A.
Biochim.Biophys.Acta, 1844, 2014
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8I09
 | | Crystal structure of serine acetyltransferase from Salmonella typhimurium complexed with butyl gallate | | Descriptor: | CYSTEINE, PHOSPHATE ION, Serine acetyltransferase, ... | | Authors: | Toyomoto, T, Ono, K, Shiba, T, Momitani, K, Zhang, T, Tsutsuki, H, Ishikawa, T, Hoso, K, Hamada, K, Rahman, A, Zhong, H, Akaike, T, Yamamoto, K, Matsuoka, M, Hanaoka, K, Niidome, T, Sawa, T. | | Deposit date: | 2023-01-10 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Alkyl gallates inhibit serine O -acetyltransferase in bacteria and enhance susceptibility of drug-resistant Gram-negative bacteria to antibiotics.
Front Microbiol, 14, 2023
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8I06
 | | Crystal structure of serine acetyltransferase from Salmonella typhimurium complexed with CoA | | Descriptor: | COENZYME A, CYSTEINE, Serine acetyltransferase | | Authors: | Toyomoto, T, Ono, K, Shiba, T, Momitani, K, Zhang, T, Tsutsuki, H, Ishikawa, T, Hoso, K, Hamada, K, Rahman, A, Zhong, H, Akaike, T, Yamamoto, K, Matsuoka, M, Hanaoka, K, Niidome, T, Sawa, T. | | Deposit date: | 2023-01-10 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Alkyl gallates inhibit serine O -acetyltransferase in bacteria and enhance susceptibility of drug-resistant Gram-negative bacteria to antibiotics.
Front Microbiol, 14, 2023
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8I04
 | | Crystal structure of serine acetyltransferase from Salmonella typhimurium complexed with serine | | Descriptor: | PHOSPHATE ION, SERINE, Serine acetyltransferase | | Authors: | Toyomoto, T, Ono, K, Shiba, T, Momitani, K, Zhang, T, Tsutsuki, H, Ishikawa, T, Hoso, K, Hamada, K, Rahman, A, Zhong, H, Akaike, T, Yamamoto, K, Matsuoka, M, Hanaoka, K, Niidome, T, Sawa, T. | | Deposit date: | 2023-01-10 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Alkyl gallates inhibit serine O -acetyltransferase in bacteria and enhance susceptibility of drug-resistant Gram-negative bacteria to antibiotics.
Front Microbiol, 14, 2023
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