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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
4KBC	CK1d in complex with {4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDIN-2-YL}METHANOL inhibitor Descriptor: 1,2-ETHANEDIOL, Casein kinase I isoform delta, SULFATE ION, ... Authors: Liu, S. Deposit date: 2013-04-23 Release date: 2013-09-18 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Ligand-protein interactions of selective casein kinase 1 delta inhibitors. J.Med.Chem., 56, 2013
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
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
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
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
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
1IL4	STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 9-DEAZAGUANINE Descriptor: 9-DEAZAGUANINE, RICIN A CHAIN Authors: Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. Deposit date: 2001-05-07 Release date: 2002-01-16 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
1EUP	X-RAY CRYSTAL STRUCTURE OF CYTOCHROME P450ERYF WITH ANDROSTENDIONE BOUND Descriptor: 4-ANDROSTENE-3-17-DIONE, CYTOCHROME P450ERYF, PROTOPORPHYRIN IX CONTAINING FE Authors: Cupp-Vickery, J.R, Anderson, R, Hatziris, Z. Deposit date: 2000-04-17 Release date: 2000-04-28 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structures of ligand complexes of P450eryF exhibiting homotropic cooperativity. Proc.Natl.Acad.Sci.USA, 97, 2000
1IL9	STRUCTURE OF RICIN A CHAIN BOUND WITH INHIBITOR 8-METHYL-9-OXOGUANINE Descriptor: 5-AMINO-2-METHYL-6H-OXAZOLO[5,4-D]PYRIMIDIN-7-ONE, RICIN A CHAIN Authors: Miller, D.J, Ravikumar, K, Shen, H, Suh, J.-K, Kerwin, S.M, Robertus, J.D. Deposit date: 2001-05-07 Release date: 2002-01-16 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (3.1 Å) Cite: Structure-based design and characterization of novel platforms for ricin and shiga toxin inhibition. J.Med.Chem., 45, 2002
4CRH	Crystal structure of the BTB-T1 domain of human SHKBP1 Descriptor: SH3KBP1-BINDING PROTEIN 1 Authors: Pinkas, D.M, Solcan, N, Krojer, T, Goubin, S, Williams, E.P, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. Deposit date: 2014-02-26 Release date: 2014-03-12 Last modified: 2023-12-20 Method: X-RAY DIFFRACTION (1.72 Å) Cite: Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases. Biochem. J., 474, 2017
3VV6	Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one Descriptor: 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... Authors: Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. Deposit date: 2012-07-17 Release date: 2012-10-24 Last modified: 2017-11-22 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
8BZX	1-deoxy-D-xylulose 5-phosphate synthase from Klebsiella pneumoniae (kpDXPS),co-crystal with thiamine monophosphate analog Descriptor: 1-deoxy-D-xylulose-5-phosphate synthase, 2-[4-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-3-methyl-5-propanoyl-thiophen-2-yl]ethyl dihydrogen phosphate, MAGNESIUM ION Authors: Hamid, R. Deposit date: 2022-12-15 Release date: 2023-06-14 Last modified: 2024-06-19 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Design of thiamine analogues for inhibition of thiamine diphosphate (ThDP)-dependent enzymes: Systematic investigation through Scaffold-Hopping and C2-Functionalisation. Bioorg.Chem., 138, 2023
2G5N	Indole-amidine Complexes with Bovine Trypsin Descriptor: 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE, CALCIUM ION, Cationic trypsin, ... Authors: Kline, A.D, Briggs, S.L, Subramaniam, S. Deposit date: 2006-02-23 Release date: 2006-08-29 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (1.51 Å) Cite: Ligand Epitoping By Proton NMR Chemical Shift Differences To be published
7Z62	Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside Descriptor: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[1-(4-methoxyphenyl)ethenyl]phenyl]sulfanyl-oxane-3,4,5-triol, 1,2-ETHANEDIOL, CALCIUM ION, ... Authors: Varrot, A. Deposit date: 2022-03-10 Release date: 2023-01-18 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.53 Å) Cite: Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties. Eur.J.Med.Chem., 247, 2022
7Z63	Structure of the LecA lectin from Pseudomonas aeruginosa in complex with a biaryl-thiogalactoside Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, PA-I galactophilic lectin, ... Authors: Varrot, A. Deposit date: 2022-03-10 Release date: 2023-01-18 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Discovery of potent 1,1-diarylthiogalactoside glycomimetic inhibitors of Pseudomonas aeruginosa LecA with antibiofilm properties. Eur.J.Med.Chem., 247, 2022
4KXK	Alanine-glyoxylate aminotransferase variant K390A/K391A in complex with the TPR domain of human Pex5p Descriptor: BETA-MERCAPTOETHANOL, Peroxisomal targeting signal 1 receptor, SULFATE ION, ... Authors: Fodor, K, Lou, Y, Wilmanns, M. Deposit date: 2013-05-27 Release date: 2014-11-19 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Ligand-Induced Compaction of the PEX5 Receptor-Binding Cavity Impacts Protein Import Efficiency into Peroxisomes. Traffic, 16, 2015
2DJV	Solution structures of the WHEP-TRS domain of human methionyl-tRNA synthetase Descriptor: Methionyl-tRNA synthetase Authors: Sato, M, Sasagawa, A, Tochio, N, Koshiba, S, Inoue, M, Kigawa, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) Deposit date: 2006-04-05 Release date: 2006-10-05 Last modified: 2024-05-29 Method: SOLUTION NMR Cite: Solution structures of the WHEP-TRS domain of human methionyl-tRNA synthetase To be Published
3VV8	Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one Descriptor: 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL Authors: Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. Deposit date: 2012-07-17 Release date: 2012-10-24 Last modified: 2013-09-04 Method: X-RAY DIFFRACTION (2.5 Å) Cite: Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
1F5O	2.9 ANGSTROM CRYSTAL STRUCTURE OF DEOXYGENATED LAMPREY HEMOGLOBIN V IN THE SPACE GROUP P2(1)2(1)2(1) Descriptor: HEMOGLOBIN V, PROTOPORPHYRIN IX CONTAINING FE Authors: Heaslet, H.A, Royer Jr, W.E. Deposit date: 2000-06-15 Release date: 2000-08-30 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Crystalline ligand transitions in lamprey hemoglobin. Structural evidence for the regulation of oxygen affinity. J.Biol.Chem., 276, 2001
7WE3	Solution structures of a disulfide-rich peptide that can bind CD28 Descriptor: DRP8II Authors: Fan, S.H, Wu, Y.P, Wu, C.L. Deposit date: 2021-12-22 Release date: 2022-11-09 Method: SOLUTION NMR Cite: Structure-guided design of CPPC-paired disulfide-rich peptide libraries for ligand and drug discovery. Chem Sci, 13, 2022
7WEI	Solution structures of a disulfide-rich peptide that can bind CD28 Descriptor: drp8I Authors: Fan, S.H, Wu, Y.P, Wu, C.L. Deposit date: 2021-12-23 Release date: 2022-11-09 Method: SOLUTION NMR Cite: Structure-guided design of CPPC-paired disulfide-rich peptide libraries for ligand and drug discovery. Chem Sci, 13, 2022

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