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7YY3	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7 Descriptor: 5-fluoroindole-2-carboxylic acid, MAGNESIUM ION, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.535 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YYC	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 16 Descriptor: 2-indol-1-ylethanoic acid, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.499 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YWM	Crystal structure of Mycobacterium abcessus Phosphopantetheine adenylyltransferase in complex with ATP Descriptor: ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-14 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.624 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YY7	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 11 Descriptor: 3-hydroxynaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase, SULFATE ION Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.538 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
6ECR	The human methylenetetrahydrofolate dehydrogenase/cyclohydrolase (FolD) complexed with NADP Descriptor: ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, methylenetetrahydrofolate dehydrogenase cyclohydrolase Authors: Bueno, R.V, Dawson, A, Hunter, W.N. Deposit date: 2018-08-08 Release date: 2019-03-27 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.2 Å) Cite: An assessment of three human methylenetetrahydrofolate dehydrogenase/cyclohydrolase-ligand complexes following further refinement. Acta Crystallogr F Struct Biol Commun, 75, 2019
7YY2	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Compound 20 Descriptor: 5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.598 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YY8	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 12 Descriptor: (2R)-2-hydroxy-3-(1H-indol-3-yl)propanoic acid, 3-(INDOL-3-YL) LACTATE, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.516 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YY4	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 8 Descriptor: 6-fluoranylnaphthalene-2-carboxylic acid, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.671 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
7YYA	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 14 Descriptor: 3-indol-1-ylpropanoic acid, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.807 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
5J7A	Bacteriorhodopsin ground state structure obtained with Serial Femtosecond Crystallography Descriptor: 1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL, Bacteriorhodopsin, RETINAL Authors: Nogly, P, Panneels, V, Nelson, G, Gati, C, Kimura, T, Milne, C, Milathianaki, D, Kubo, M, Wu, W, Conrad, C, Coe, J, Bean, R, Zhao, Y, Bath, P, Dods, R, Harimoorthy, R, Beyerlein, K.R, Rheinberger, J, James, D, DePonte, D, Li, C, Sala, L, Williams, G, Hunter, M, Koglin, J.E, Berntsen, P, Nango, E, Iwata, S, Chapman, H.N, Fromme, P, Frank, M, Abela, R, Boutet, S, Barty, A, White, T.A, Weierstall, U, Spence, J, Neutze, R, Schertler, G, Standfuss, J. Deposit date: 2016-04-06 Release date: 2016-08-31 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography. Nat Commun, 7, 2016
4CCZ	Crystal structure of human 5-methyltetrahydrofolate-homocysteine methyltransferase, the homocysteine and folate binding domains Descriptor: (6S)-5,6,7,8-TETRAHYDROFOLATE, METHIONINE SYNTHASE Authors: Vollmar, M, Kiyani, W, Krojer, T, Goubin, S, Burgess-Brown, N, von Delft, F, Oppermann, U, Edwards, A, Arrowsmith, C, Bountra, C, Yue, W.W. Deposit date: 2013-10-29 Release date: 2013-11-27 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Crystal Structure of Human 5-Methyltetrahydrofolate-Homocysteine Methyltransferase, the Homocysteine and Folate Binding Domains To be Published
6ETE	Crystal structure of KDM4D with tetrazolhydrazide compound 5 Descriptor: 1,2-ETHANEDIOL, Lysine-specific demethylase 4D, NICKEL (II) ION, ... Authors: Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. Deposit date: 2017-10-26 Release date: 2019-02-20 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.468 Å) Cite: Crystal structure of KDM4D with tetrazolylhydrazide ligand NR128 To be published
3KKT	Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. Descriptor: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{3-[(1S,2S,4R)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl}tetrahydropyrimidin-2(1H)-one, MAGNESIUM ION, ... Authors: Cheng, R.K.Y, Crawley, L, Barker, J, Whittaker, M. Deposit date: 2009-11-06 Release date: 2009-11-24 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.48 Å) Cite: Crystal structure of human PDE4b with 5-[3-[(1S,2S,4R)-Bicyclo[2.2.1]hept-2-yloxy]-4-methoxyp henyl]tetrahydro-2(1H)-pyrimidinone reveals ordering of the C-terminal helix residues 502-509. To be Published
6F5T	Crystal Structure of KDM4D with tetrazole ligand GF057 Descriptor: 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Lysine-specific demethylase 4D, ... Authors: Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. Deposit date: 2017-12-02 Release date: 2018-12-12 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.58 Å) Cite: Crystal Structure of KDM4D with tetrazole ligand To be published
8OQD	Dirhodium tetraacetate/ribonuclease A adduct in the P3221 space group (1 h soaking) Descriptor: CHLORIDE ION, FORMIC ACID, Ribonuclease pancreatic, ... Authors: Loreto, D, Merlino, A, Maity, B, Ueno, T. Deposit date: 2023-04-12 Release date: 2023-06-14 Method: X-RAY DIFFRACTION (1.54 Å) Cite: Cross-Linked Crystals of Dirhodium Tetraacetate/RNase A Adduct Can Be Used as Heterogeneous Catalysts. Inorg.Chem., 62, 2023
8OQE	Dirhodium tetraacetate/ribonuclease A adduct in the P3221 space group (6 h soaking) Descriptor: CHLORIDE ION, FORMIC ACID, Ribonuclease pancreatic, ... Authors: Loreto, D, Merlino, A, Maity, B, Ueno, T. Deposit date: 2023-04-12 Release date: 2023-06-14 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Cross-Linked Crystals of Dirhodium Tetraacetate/RNase A Adduct Can Be Used as Heterogeneous Catalysts. Inorg.Chem., 62, 2023
8OQF	Cross-linked crystal of Dirhodium tetraacetate/ribonuclease A adduct in the P3221 space group (low temperature data collection) Descriptor: (mi2-acetato-O, O')-hexaaquo-dirhodium (II), CHLORIDE ION, ... Authors: Loreto, D, Merlino, A, Maity, B, Ueno, T. Deposit date: 2023-04-12 Release date: 2023-06-14 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Cross-Linked Crystals of Dirhodium Tetraacetate/RNase A Adduct Can Be Used as Heterogeneous Catalysts. Inorg.Chem., 62, 2023
7OL3	Human ATL1 N417ins (catalytic core) Descriptor: Atlastin-1, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... Authors: Kelly, C.M, Sondermann, H. Deposit date: 2021-05-19 Release date: 2021-07-21 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.9 Å) Cite: A novel insertion mutation in atlastin 1 is associated with spastic quadriplegia, increased membrane tethering, and aberrant conformational switching. J.Biol.Chem., 298, 2021
7YXZ	Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Coenzyme A Descriptor: COENZYME A, Phosphopantetheine adenylyltransferase Authors: Thomas, S.E, Coyne, A.G, Blundell, T.L. Deposit date: 2022-02-17 Release date: 2022-07-06 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.779 Å) Cite: Structural Characterization of Mycobacterium abscessus Phosphopantetheine Adenylyl Transferase Ligand Interactions: Implications for Fragment-Based Drug Design. Front Mol Biosci, 9, 2022
6H0Z	Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR067 Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... Authors: Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. Deposit date: 2018-07-10 Release date: 2020-01-29 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.34 Å) Cite: Crystal Structure of KDM4D with tetrazolylhydrazide ligand NR067 To be published
3P9U	Crystal structure of TetX2 from Bacteroides thetaiotaomicron with substrate analogue Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION, TetX2 protein Authors: Walkiewicz, K, Davlieva, M, Sun, C, Lau, K, Shamoo, Y. Deposit date: 2010-10-18 Release date: 2011-04-27 Last modified: 2017-11-08 Method: X-RAY DIFFRACTION (2.81 Å) Cite: Crystal structure of Bacteroides thetaiotaomicron TetX2: a tetracycline degrading monooxygenase at 2.8 A resolution. Proteins, 79, 2011
3P82	H184N mutant of pentaerythritol tetranitrate reductase containing bound acetate ion Descriptor: ACETATE ION, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase Authors: Toogood, H.S, Scrutton, N.S. Deposit date: 2010-10-13 Release date: 2011-03-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: A Site-Saturated Mutagenesis Study of Pentaerythritol Tetranitrate Reductase Reveals that Residues 181 and 184 Influence Ligand Binding, Stereochemistry and Reactivity. Chembiochem, 12, 2011
3P80	Pentaerythritol tetranitrate reductase co-crystal structure containing bound (E)-1-(3'-hydroxyphenyl)-2-nitroethene Descriptor: 3-[(E)-2-nitroethenyl]phenol, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase Authors: Toogood, H.S, Scrutton, N.S. Deposit date: 2010-10-13 Release date: 2011-03-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.2 Å) Cite: A Site-Saturated Mutagenesis Study of Pentaerythritol Tetranitrate Reductase Reveals that Residues 181 and 184 Influence Ligand Binding, Stereochemistry and Reactivity. Chembiochem, 12, 2011
6H0X	Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA040 Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... Authors: Malecki, P.H, Weiss, M.S, Heinemann, U, Link, A. Deposit date: 2018-07-10 Release date: 2020-01-29 Last modified: 2024-01-17 Method: X-RAY DIFFRACTION (1.64 Å) Cite: Crystal Structure of KDM4D with tetrazolylhydrazide ligand AA040 To be published
3P81	Pentaerythritol tetranitrate reductase co-crystal structure containing a bound (E)-1-(4'-hydroxyphenyl)-2-nitroethene molecule Descriptor: 4-[(E)-2-nitroethenyl]phenol, FLAVIN MONONUCLEOTIDE, Pentaerythritol tetranitrate reductase Authors: Toogood, H.S, Scrutton, N.S. Deposit date: 2010-10-13 Release date: 2011-03-02 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.2 Å) Cite: A Site-Saturated Mutagenesis Study of Pentaerythritol Tetranitrate Reductase Reveals that Residues 181 and 184 Influence Ligand Binding, Stereochemistry and Reactivity. Chembiochem, 12, 2011

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