1JQQ
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![BU of 1jqq by Molmil](/molmil-images/mine/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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1K9V
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![BU of 1k9v by Molmil](/molmil-images/mine/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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1QXZ
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![BU of 1qxz by Molmil](/molmil-images/mine/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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1QXW
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![BU of 1qxw by Molmil](/molmil-images/mine/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
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![BU of 1qxy by Molmil](/molmil-images/mine/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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1N5Z
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![BU of 1n5z by Molmil](/molmil-images/mine/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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6Q90
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![BU of 6q90 by Molmil](/molmil-images/mine/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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7MBG
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![BU of 7mbg by Molmil](/molmil-images/mine/7mbg) | SARS-CoV-2 Main protease in orthorhombic space group | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Douangamath, A, von Delft, F, Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S. | Deposit date: | 2021-03-31 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process. J.Mol.Biol., 433, 2021
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5KH6
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![BU of 5kh6 by Molmil](/molmil-images/mine/5kh6) | SETDB1 in complex with a fragment candidate | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Walker, J.R, Harding, R.J, Mader, P, Dobrovetsky, E, Dong, A, Collins, P, Pearce, N, Brandao-Neto, J, Douangamath, A, von Delft, F, Brown, P.J, Schapira, M, Arrowsmith, C.H, Edwards, A.M, Santhakumar, V, Structural Genomics Consortium (SGC) | Deposit date: | 2016-06-14 | Release date: | 2016-09-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | SETDB1 in complex with a fragment candidate To be published
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8BS8
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![BU of 8bs8 by Molmil](/molmil-images/mine/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: | 2024-07-10 | 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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4GMK
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![BU of 4gmk by Molmil](/molmil-images/mine/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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6Y84
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![BU of 6y84 by Molmil](/molmil-images/mine/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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6YB7
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![BU of 6yb7 by Molmil](/molmil-images/mine/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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7R4O
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![BU of 7r4o by Molmil](/molmil-images/mine/7r4o) | Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one | Descriptor: | 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2022-02-08 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide To Be Published
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7R4P
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![BU of 7r4p by Molmil](/molmil-images/mine/7r4p) | Structure of human hydroxyacid oxidase 1 bound with 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione | Descriptor: | 6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione, FLAVIN MONONUCLEOTIDE, Hydroxyacid oxidase 1 | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2022-02-09 | Release date: | 2022-05-04 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide To Be Published
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7R4N
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![BU of 7r4n by Molmil](/molmil-images/mine/7r4n) | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 5-bromanyl-N-methyl-1H-indazole-3-carboxamide, FLAVIN MONONUCLEOTIDE, ... | Authors: | Mackinnon, S, Bezerra, G.A, Krojer, T, Bradley, A.R, Talon, R, Brandeo-Neto, J, Douangamath, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Oppermann, U, Brennan, P.E, Yue, W.W. | Deposit date: | 2022-02-08 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of human hydroxyacid oxidase 1 bound with 5-bromo-N-methyl-1H-indazole-3-carboxamide To Be Published
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6ZGX
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![BU of 6zgx by Molmil](/molmil-images/mine/6zgx) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 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: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGY
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![BU of 6zgy by Molmil](/molmil-images/mine/6zgy) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 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: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGW
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![BU of 6zgw by Molmil](/molmil-images/mine/6zgw) | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 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: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGV
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![BU of 6zgv by Molmil](/molmil-images/mine/6zgv) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, 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: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6Q3W
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![BU of 6q3w by Molmil](/molmil-images/mine/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: | 2024-01-24 | 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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6Q8Z
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![BU of 6q8z by Molmil](/molmil-images/mine/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
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![BU of 6qje by Molmil](/molmil-images/mine/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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6Q91
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![BU of 6q91 by Molmil](/molmil-images/mine/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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8BW4
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![BU of 8bw4 by Molmil](/molmil-images/mine/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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