4CIF
 
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-12-07 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CJK
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-12-21 | | Release date: | 2014-01-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF1
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-12-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFB
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF8
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4BVQ
 | | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation. | | Descriptor: | CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | | Deposit date: | 2013-06-28 | | Release date: | 2013-07-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
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4CF0
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4BVS
 | | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation. | | Descriptor: | 1,3,5-triazine-2,4,6-triamine, CYANURIC ACID AMIDOHYDROLASE, MAGNESIUM ION | | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | | Deposit date: | 2013-06-28 | | Release date: | 2013-07-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
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4BVT
 | | Cyanuric acid hydrolase: evolutionary innovation by structural concatenation | | Descriptor: | BARBITURIC ACID, CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C. | | Deposit date: | 2013-06-28 | | Release date: | 2013-07-17 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
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1UMU
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4V00
 | | Structural and functional characterization of a novel monotreme- specific protein from the milk of the platypus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, MONOTREME LACTATING PROTEIN | | Authors: | Enjapoori, A.K, Newman, J, Polekina, G, Adams, T.E, Sharp, J.A, Peat, T.S, Nicholas, K.R. | | Deposit date: | 2014-09-10 | | Release date: | 2015-09-30 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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4V3J
 | | Structural and functional characterization of a novel monotreme- specific protein from the milk of the platypus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MONOTREME LACTATING PROTEIN | | Authors: | Kumar, A, Newman, J, Polekina, G, Adams, T.E, Sharp, J.A, Peat, T.S, Nicholas, K.R. | | Deposit date: | 2014-10-20 | | Release date: | 2016-01-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Structural characterization of a novel monotreme-specific protein with antimicrobial activity from the milk of the platypus.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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7M23
 | | Human carbonic anhydrase II in complex with troglitazone | | Descriptor: | (5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE, Carbonic anhydrase 2, ZINC ION | | Authors: | Mueller, S.L, Peat, T.S. | | Deposit date: | 2021-03-16 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
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7M26
 | | Human carbonic anhydrase II in complex with pioglitazone | | Descriptor: | (5R)-5-{4-[2-(5-ethylpyridin-2-yl)ethoxy]benzyl}-1,3-thiazolidine-2,4-dione, Carbonic anhydrase 2, ZINC ION | | Authors: | Mueller, S.L, Peat, T.S. | | Deposit date: | 2021-03-16 | | Release date: | 2022-02-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | The Glitazone Class of Drugs as Carbonic Anhydrase Inhibitors-A Spin-Off Discovery from Fragment Screening.
Molecules, 26, 2021
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7M24
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4OZT
 | | crystal structure of the ligand binding domains of the Bovicola ovis ecdysone receptor EcR/USP heterodimer (PonA crystal) | | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, N-ETHYLMALEIMIDE, ... | | Authors: | Ren, B, Peat, T.S, Streltsov, V.A, Pollard, M, Fernley, R, Grusovin, J, Seabrook, S, Pilling, P, Phan, T, Lu, L, Lovrecz, G.O, Graham, L.D, Hill, R.J. | | Deposit date: | 2014-02-19 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unprecedented conformational flexibility revealed in the ligand-binding domains of the Bovicola ovis ecdysone receptor (EcR) and ultraspiracle (USP) subunits.
Acta Crystallogr.,Sect.D, 70, 2014
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4OZR
 | | Crystal structure of the ligand binding domains of the Bovicola ovis ecdysone receptor EcR/USP heterodimer (methylene lactam crystal) | | Descriptor: | Ecdysone receptor, Retinoid X receptor | | Authors: | Ren, B, Peat, T.S, Streltsov, V.A, Pollard, M, Fernley, R, Grusovin, J, Seabrook, S, Pilling, P, Phan, T, Lu, L, Lovrecz, G.O, Graham, L.D, Hill, R.J. | | Deposit date: | 2014-02-18 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Unprecedented conformational flexibility revealed in the ligand-binding domains of the Bovicola ovis ecdysone receptor (EcR) and ultraspiracle (USP) subunits.
Acta Crystallogr.,Sect.D, 70, 2014
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4RN4
 | | Human Carbonic anhydrases II in complex with a acetazolamide derivative comprising one hydrophobic and one hydrophilic tail moiety | | Descriptor: | 2-({[1-(beta-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]methyl}[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino)-5-sulfamoyl-1,3,4-thiadiazole, Carbonic anhydrase 2, FORMIC ACID, ... | | Authors: | Ren, B, Tanpure, R, Peat, T.S, Bornaghi, L.F, Vullo, D, Supuran, C.T, Poulsen, S. | | Deposit date: | 2014-10-22 | | Release date: | 2015-01-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Carbonic anhydrase inhibitors with dual-tail moieties to match the hydrophobic and hydrophilic halves of the carbonic anhydrase active site.
J.Med.Chem., 58, 2015
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4UHN
 | | Characterization of a Novel Transaminase from Pseudomonas sp. Strain AAC | | Descriptor: | ACETIC ACID, GLYCEROL, MAGNESIUM ION, ... | | Authors: | Wilding, M, Peat, T.S, Newman, J, Scott, C. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | A Beta-Alanine Catabolism Pathway Containing a Highly Promiscuous Omega-Transaminase in the 12-Aminododecanate-Degrading Pseudomonas Sp. Strain Aac.
Appl.Environ.Microbiol., 82, 2016
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4UHM
 | | Characterization of a Novel Transaminase from Pseudomonas sp. Strain AAC | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, ETHANOL, ... | | Authors: | Wilding, M, Peat, T.S, Newman, J, Scott, C. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | A Beta-Alanine Catabolism Pathway Containing a Highly Promiscuous Omega-Transaminase in the 12-Aminododecanate-Degrading Pseudomonas Sp. Strain Aac.
Appl.Environ.Microbiol., 82, 2016
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4UHO
 | | Characterization of a Novel Transaminase from Pseudomonas sp. Strain AAC | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ETHANOL, ... | | Authors: | Wilding, M, Peat, T.S, Newman, J, Scott, C. | | Deposit date: | 2015-03-25 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | A Beta-Alanine Catabolism Pathway Containing a Highly Promiscuous Omega-Transaminase in the 12-Aminododecanate-Degrading Pseudomonas Sp. Strain Aac.
Appl.Environ.Microbiol., 82, 2016
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6BA2
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor | | Descriptor: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-11 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.85003817 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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6BA4
 | | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | | Descriptor: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | | Deposit date: | 2017-10-12 | | Release date: | 2018-08-01 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth.
Nature, 560, 2018
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7RG7
 | | Crystal structure of nanoclamp8:VHH in complex with MTX | | Descriptor: | MAGNESIUM ION, METHOTREXATE, nano CLostridial Antibody Mimetic Protein 8 VHH | | Authors: | Guo, Z, Peat, T, Newman, J, Alexandrov, K. | | Deposit date: | 2021-07-14 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Design of a methotrexate-controlled chemical dimerization system and its use in bio-electronic devices.
Nat Commun, 12, 2021
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5U0Y
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Descriptor: | 1,2-ETHANEDIOL, Dihydropteroate synthase, [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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