1K9V
 
 | | Structural evidence for ammonia tunelling across the (beta-alpha)8-barrel of the imidazole glycerol phosphate synthase bienzyme complex | | Descriptor: | ACETIC ACID, Amidotransferase hisH | | Authors: | Douangamath, A, Walker, M, Beismann-Driemeyer, S, Vega-Fernandez, M.C, Sterner, R, Wilmanns, M. | | Deposit date: | 2001-10-31 | | Release date: | 2002-02-20 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural evidence for ammonia tunneling across the (beta alpha)(8) barrel of the imidazole glycerol phosphate synthase bienzyme complex.
Structure, 10, 2002
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1JQQ
 | | Crystal structure of Pex13p(301-386) SH3 domain | | Descriptor: | PEROXISOMAL MEMBRANE PROTEIN PAS20 | | Authors: | Douangamath, A, Mayans, O, Barnett, P, Distel, B, Wilmanns, M. | | Deposit date: | 2001-08-08 | | Release date: | 2002-12-06 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Topography for Independent Binding of alpha-Helical and PPII-Helical Ligands to a Peroxisomal SH3 Domain
Mol.Cell, 10, 2002
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1N5Z
 | | Complex structure of Pex13p SH3 domain with a peptide of Pex14p | | Descriptor: | 14-mer peptide from Peroxisomal membrane protein PEX14, Peroxisomal membrane protein PAS20 | | Authors: | Douangamath, A, Filipp, F.V, Klein, A.T.J, Barnett, P, Zou, P, Voorn-Brouwer, T, Vega, M.C, Mayans, O.M, Sattler, M, Distel, B, Wilmanns, M. | | Deposit date: | 2002-11-08 | | Release date: | 2002-12-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Topography for Independent Binding of alpha-Helical and PPII-Helical Ligands to a Peroxisomal SH3 Domain
MOL.CELL, 10, 2002
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1QXW
 | | Crystal structure of Staphyloccocus aureus in complex with an aminoketone inhibitor 54135. | | Descriptor: | (3S)-3-AMINO-1-(CYCLOPROPYLAMINO)HEPTANE-2,2-DIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Douangamath, A, Dale, G.E, D'Arcy, A, Oefner, C. | | Deposit date: | 2003-09-09 | | Release date: | 2004-03-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
J.Med.Chem., 47, 2004
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1QXY
 | | Crystal structure of S. aureus methionine aminopeptidase in complex with a ketoheterocycle 618 | | Descriptor: | (2S)-2-AMINO-4-(METHYLSULFANYL)-1-PYRIDIN-2-YLBUTANE-1,1-DIOL, ACETATE ION, COBALT (II) ION, ... | | Authors: | Douangamath, A, Dale, G.E, D'Arcy, A, Oefner, C. | | Deposit date: | 2003-09-09 | | Release date: | 2004-03-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
J.Med.Chem., 47, 2004
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1QXZ
 | | Crystal structure of S. aureus methionine aminopeptidase in complex with a ketoheterocycle inhibitor 119 | | Descriptor: | (2S)-2-AMINO-4-(METHYLSULFANYL)-1-(1,3-THIAZOL-2-YL)BUTANE-1,1-DIOL, COBALT (II) ION, methionyl aminopeptidase | | Authors: | Douangamath, A, Dale, G.E, D'Arcy, A, Oefner, C. | | Deposit date: | 2003-09-09 | | Release date: | 2004-03-16 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Crystal structures of staphylococcusaureus methionine aminopeptidase complexed with keto heterocycle and aminoketone inhibitors reveal the formation of a tetrahedral intermediate.
J.Med.Chem., 47, 2004
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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7B6I
 | | Crystal structure of MurE from E.coli in complex with Z1373445602 | | Descriptor: | 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one, CITRIC ACID, ISOPROPYL ALCOHOL, ... | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Talon, R, Douangamath, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-07 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.069 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
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8P6H
 | | Bovine naive ultralong antibody AbBLV5B8* collected at 100K | | Descriptor: | Antibody BLV5B8* heavy chain, Antibody BLV5B8* light chain | | Authors: | Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J. | | Deposit date: | 2023-05-26 | | Release date: | 2024-07-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2023
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8P2T
 | | Bovine naive ultralong antibody AbD08* collected at 100K | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Antibody D08* heavy chain, Antibody D08* light chain, ... | | Authors: | Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J. | | Deposit date: | 2023-05-16 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The impact of chain-exchange on bovine ultralong immunoglobulins.
Acta Crystallographica Section F, 2024
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6Q91
 | | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 5-chloranyl-2-methoxy-~{N}-(2-methylpropyl)benzamide, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-17 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 5-Chloro-N-isobutyl-2-methoxybenzamide
To Be Published
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4GMK
 | | Crystal Structure of Ribose 5-Phosphate Isomerase from the Probiotic Bacterium Lactobacillus salivarius UCC118 | | Descriptor: | PHOSPHATE ION, POTASSIUM ION, Ribose-5-phosphate isomerase A | | Authors: | Lobley, C.M.C, Aller, P, Douangamath, A, Reddivari, Y, Bumann, M, Bird, L.E, Brandao-Neto, J, Owens, R.J, O'Toole, P.W, Walsh, M.A. | | Deposit date: | 2012-08-16 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Structure of ribose 5-phosphate isomerase from the probiotic bacterium Lactobacillus salivarius UCC118.
Acta Crystallogr.,Sect.F, 68, 2012
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6Q90
 | | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(4-methoxyphenyl)-N'-pyridin-4-ylurea, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 1-(4-Methoxyphenyl)-3-(4-pyridinyl)urea
To Be Published
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6Q8Z
 | | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-16 | | Release date: | 2019-01-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
To Be Published
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6QJE
 | | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 4-[(2-methylsulfonylimidazol-1-yl)methyl]-1,3-thiazole, Galactokinase, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2019-01-24 | | Release date: | 2019-02-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of human galactokinase 1 bound with 4-{[2-(Methylsulfonyl)-1H-imidazol-1-yl]methyl}-1,3-thiazole
To Be Published
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6YB7
 | | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19). | | Descriptor: | 3C-like proteinase, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | | Deposit date: | 2020-03-16 | | Release date: | 2020-03-25 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | COVID-19 main protease with unliganded active site
To Be Published
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6Q3W
 | | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate | | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | Deposit date: | 2018-12-04 | | Release date: | 2019-01-23 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.962 Å) | | Cite: | Structure of human galactokinase 1 bound with Ethyl 1-(2-pyrazinyl)-4-piperidinecarboxylate
To Be Published
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6Y84
 | | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | COVID-19 main protease with unliganded active site
To Be Published
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8BS8
 | | Bovine naive ultralong antibody AbD08 collected at 100K | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Heavy chain, Light chain | | Authors: | Clarke, J.D, Douangamath, A, Mikolajek, H, Stuart, D.I, Owens, R.J. | | Deposit date: | 2022-11-24 | | Release date: | 2023-05-24 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | The impact of exchanging the light and heavy chains on the structures of bovine ultralong antibodies.
Acta Crystallogr.,Sect.F, 80, 2024
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7B9E
 | | Crystal structure of MurE from E.coli in complex with Z275151340 | | Descriptor: | 4-chloro-N-cyclopentyl-1-methyl-1H-pyrazole-3-carboxamide, ISOPROPYL ALCOHOL, UDP-N-acetylmuramoyl-L-alanyl-D-glutamate-2,6-diaminopimelate ligase | | Authors: | Koekemoer, L, Steindel, M, Fairhead, M, Talon, R, Douangamath, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Krojer, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-14 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Crystal structure of MurE from E.coli
To Be Published
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8BW4
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | (2R)-4-(3-fluoranylthiophen-2-yl)carbonyl-N-(4-methoxyphenyl)-2-methyl-piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2022-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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8BW3
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | (2S)-N-(cyclopropylmethyl)-2-methyl-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2022-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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8BW2
 | | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative | | Descriptor: | (2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide, PH-interacting protein | | Authors: | Grosjean, H, Aimon, A, Hassell-Hart, S, Bradshaw, W.J, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Biggin, P.C, Spencer, J, von Delft, F. | | Deposit date: | 2022-12-06 | | Release date: | 2022-12-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | PanDDA analysis -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative
To Be Published
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5AME
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment 4-acetyl- piperazin-2-one (SGC - Diamond I04-1 fragment screening) | | Descriptor: | 4-acetyl-piperazin-2-one, BROMODOMAIN-CONTAINING PROTEIN 1, SODIUM ION | | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | Deposit date: | 2015-03-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment 4-Acetyl-Piperazin-2-One
To be Published
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5AMF
 | | Crystal structure of the bromodomain of human surface epitope engineered BRD1A in complex with 3D Consortium fragment Ethyl 4,5,6,7- tetrahydro-1H-indazole-5-carboxylate (SGC - Diamond I04-1 fragment screening) | | Descriptor: | BROMODOMAIN-CONTAINING PROTEIN 1, ETHYL (5R)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE-5-CARBOXYLATE, SODIUM ION | | Authors: | Pearce, N.M, Fairhead, M, Strain-Damerell, C, Talon, R, Wright, N, Ng, J.T, Bradley, A, Cox, O, Bowkett, D, Collins, P, Brandao-Neto, J, Douangamath, A, Krojer, T, Burgess-Brown, N, Brennan, P, Arrowsmith, C.H, Edwards, E, Bountra, C, von Delft, F. | | Deposit date: | 2015-03-10 | | Release date: | 2015-03-18 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Crystal Structure of the Bromodomain of Human Surface Epitope Engineered Brd1A in Complex with 3D Consortium Fragment Ethyl 4,5,6,7-Tetrahydro-1H-Indazole-5-Carboxylate
To be Published
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