6WC0
 
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6WIL
 | | CdiB from Acinetobacter baumannii | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, DI(HYDROXYETHYL)ETHER, Hemolysin activator protein CdiB, ... | | Authors: | Guerin, J, Botos, I, Buchanan, S.K. | | Deposit date: | 2020-04-10 | | Release date: | 2020-11-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural insight into toxin secretion by contact dependent growth inhibition transporters.
Elife, 9, 2020
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5G0Q
 | | beta-glucuronidase with an activity-based probe (N-alkyl cyclophellitol aziridine) bound | | Descriptor: | (1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-, BETA-GLUCURONIDASE, GLYCEROL | | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2016-03-22 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Activity-based probes for functional interrogation of retaining beta-glucuronidases.
Nat. Chem. Biol., 13, 2017
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5G0M
 | | beta-glucuronidase with an activity-based probe (N-acyl cyclophellitol aziridine) bound | | Descriptor: | (1S,2R,3R,4S,6S)-6-[(8-azidooctanoyl)amino]-2,3,4-trihydroxycyclohexane-1-carboxylate, BETA-GLUCURONIDASE, PHOSPHATE ION | | Authors: | Jin, Y, Wu, L, Jiang, J.B, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2016-03-21 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The Structure of a Bacteria Beta-Glucuronidase in Gh79 Family
To be Published
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7V50
 | | Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H. | | Deposit date: | 2021-08-16 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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7V51
 | | BVMO_negative mutant D432V | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H.-L. | | Deposit date: | 2021-08-16 | | Release date: | 2023-02-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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7V4X
 | | Structure of cyclohexanone monooxygenase mutant from Acinetobacter calcoaceticus | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Putative flavin-binding monooxygenase | | Authors: | Wu, Y, Yu, H. | | Deposit date: | 2021-08-15 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Precise regulation of the substrate selectivity of Baeyer-Villiger monooxygenase to minimize overoxidation of prazole sulfoxides.
CHINESE J CATAL, 51, 2023
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9BA4
 | | Full-length cross-linked Contactin 2 (CNTN2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Contactin-2 | | Authors: | Liu, J.L, Fan, S.F, Ren, G.R, Rudenko, G.R. | | Deposit date: | 2024-04-03 | | Release date: | 2024-07-17 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Molecular mechanism of contactin 2 homophilic interaction.
Structure, 2024
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5ZZC
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 1.94A resolution | | Descriptor: | CHLORIDE ION, DEPHOSPHO COENZYME A, MAGNESIUM ION, ... | | Authors: | Gupta, A, Singh, P.K, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-05-31 | | Release date: | 2018-06-13 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 1.94 A resolution
To Be Published
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6A7D
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.74 A resolution | | Descriptor: | CHLORIDE ION, DEPHOSPHO COENZYME A, MAGNESIUM ION, ... | | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-07-02 | | Release date: | 2018-07-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.74 A resolution
To Be Published
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6A6D
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution | | Descriptor: | DEPHOSPHO COENZYME A, MAGNESIUM ION, Phosphopantetheine adenylyltransferase, ... | | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-06-27 | | Release date: | 2018-07-11 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.90A resolution
To Be Published
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6A75
 | | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.75 A resolution | | Descriptor: | CHLORIDE ION, DEPHOSPHO COENZYME A, MAGNESIUM ION, ... | | Authors: | Singh, P.K, Gupta, A, Kaur, P, Sharma, S, Singh, T.P. | | Deposit date: | 2018-07-02 | | Release date: | 2018-07-18 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Crystal structure of the complex of Phosphopantetheine adenylyltransferase from Acinetobacter baumannii with Dephospho Coenzyme A at 2.75 A resolution
To Be Published
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2GFD
 | | GRP94 in complex with the novel HSP90 Inhibitor Radamide | | Descriptor: | Endoplasmin, METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE, PENTAETHYLENE GLYCOL, ... | | Authors: | Immormino, R.M, Gewirth, D.T. | | Deposit date: | 2006-03-21 | | Release date: | 2007-04-03 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Different poses for ligand and chaperone in inhibitor-bound Hsp90 and GRP94: implications for paralog-specific drug design.
J.Mol.Biol., 388, 2009
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7SWR
 | | Crystal structure of the chromoprotein gfasPurple | | Descriptor: | CHLORIDE ION, Chromoprotein gfasPurple | | Authors: | Caputo, A.T, Newman, J, Peat, T.S, Scott, C, Ahmed, H. | | Deposit date: | 2021-11-21 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.388 Å) | | Cite: | Over the rainbow: structural characterization of the chromoproteins gfasPurple, amilCP, spisPink and eforRed.
Acta Crystallogr D Struct Biol, 78, 2022
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6HSB
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2XX4
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (E)-ETHYL 13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDROBENZO[C][1]AZACYCLOTETRADECINE-10-CARBOXYLATE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
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2XX5
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (5E,10R)-N-BENZYL-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-1,2,3,4,7,8,9,10,11,12-DECAHYDRO-2-BENZAZACYCLOTETRADECINE-10-CARBOXAMIDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
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2XD6
 | | Hsp90 complexed with a resorcylic acid macrolactone. | | Descriptor: | (5Z)-13-CHLORO-14,16-DIHYDROXY-1,11-DIOXO-3,4,7,8,9,10,11,12-OCTAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-6-CARBALDEHYDE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J. | | Deposit date: | 2010-04-29 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of Hsp90 with Resorcylic Acid Macrolactones. Synthesis and Binding Studies.
Chemistry, 16, 2010
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2XX2
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
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4LGN
 | | The structure of Acidothermus cellulolyticus family 74 glycoside hydrolase | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Cellulose-binding, ... | | Authors: | Alahuhta, P.M, Lunin, V.V. | | Deposit date: | 2013-06-28 | | Release date: | 2013-12-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure of Acidothermus cellulolyticus family 74 glycoside hydrolase at 1.82 angstrom resolution.
Acta Crystallogr.,Sect.F, 69, 2013
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7PSK
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor GR109 | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSI
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase, SULFATE ION | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PSH
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7PSJ
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VL166 | | Descriptor: | 2-acetamido-2-deoxy-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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8B0D
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor VB151 | | Descriptor: | (1~{S},2~{R},3~{R},4~{S},6~{S})-2-(2-acetamidoethoxy)-3,4,6-tris(oxidanyl)cyclohexane-1-carboxylic acid, ALANINE, SULFATE ION, ... | | Authors: | Armstrong, Z, Davies, G.J. | | Deposit date: | 2022-09-07 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | 4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors.
Chemmedchem, 18, 2023
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