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6Q4G	CDK2 in complex with FragLite37 Descriptor: 2-[3-(2-azanyl-9~{H}-purin-6-yl)phenyl]ethanoic acid, Cyclin-dependent kinase 2 Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (0.98 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6Q3C	CDK2 in complex with FragLite1 Descriptor: 4-bromo-1H-pyrazole, Cyclin-dependent kinase 2 Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-04 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.29 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6PT8	Crystal Structure of CobT from Methanocaldococcus jannaschii in complex with Adenine Alpha-Ribotide and Nicotinic Acid Descriptor: ALPHA-ADENOSINE MONOPHOSPHATE, NICOTINIC ACID, PHOSPHATE ION, ... Authors: Schwarzwalder, A.H, Jeter, V.L, Vecellio, A.A, Erpenbach, E, Escalante, J.C, Rayment, I. Deposit date: 2019-07-15 Release date: 2020-07-22 Last modified: 2024-04-10 Method: X-RAY DIFFRACTION (1.4 Å) Cite: Structural studies of the phosphoribosyltransferase involved in cobamide biosynthesis in methanogenic archaea and cyanobacteria. Sci Rep, 12, 2022
3T59	C76A/C455S mutant of mouse QSOX1 containing an interdomain disulfide Descriptor: FLAVIN-ADENINE DINUCLEOTIDE, Sulfhydryl oxidase 1 Authors: Fass, D, Alon, A, Gat, Y. Deposit date: 2011-07-27 Release date: 2012-05-30 Last modified: 2012-08-29 Method: X-RAY DIFFRACTION (2.8 Å) Cite: The dynamic disulphide relay of quiescin sulphydryl oxidase. Nature, 488, 2012
6Q48	CDK2 in complex with FragLite7 Descriptor: 4-iodanyl-3~{H}-pyridin-2-one, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.03 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6Q4H	CDK2 in complex with FragLite36 Descriptor: 2-[3-[(2-azanyl-9~{H}-purin-6-yl)oxy]phenyl]ethanoic acid, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
3STY	Crystal Structure of tomato Methylketone Synthase I T18A mutant Descriptor: DECANOIC ACID, Methylketone synthase 1 Authors: Auldridge, M.E, Austin, M.B, Noel, J.P. Deposit date: 2011-07-11 Release date: 2012-05-02 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Emergent Decarboxylase Activity and Attenuation of alpha/beta-Hydrolase Activity during the Evolution of Methylketone Biosynthesis in Tomato. Plant Cell, 24, 2012
6Q4E	CDK2 in complex with FragLite33 Descriptor: 6-iodanyl-7~{H}-purin-2-amine, Cyclin-dependent kinase 2, DIMETHYL SULFOXIDE Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.06 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6Q4K	CDK2 in complex with FragLite38 Descriptor: (~{E})-3-[3-[(4-chlorophenyl)carbamoyl]phenyl]prop-2-enoic acid, 1,2-ETHANEDIOL, Cyclin-dependent kinase 2 Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.06 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6QF8	Solution NMR ensemble for human ubiquitin at 298K compiled using the CoMAND method Descriptor: Polyubiquitin-B Authors: ElGamacy, M, Truffault, V, Zhu, H, Coles, M. Deposit date: 2019-01-09 Release date: 2019-04-10 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Mapping Local Conformational Landscapes of Proteins in Solution. Structure, 27, 2019
3STT	Crystal Structure of tomato Methylketone Synthase I Apo form Descriptor: DECANOIC ACID, Methylketone synthase I Authors: Auldridge, M.E, Austin, M.B, Noel, J.P. Deposit date: 2011-07-11 Release date: 2012-05-02 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.24 Å) Cite: Emergent Decarboxylase Activity and Attenuation of alpha/beta-Hydrolase Activity during the Evolution of Methylketone Biosynthesis in Tomato. Plant Cell, 24, 2012
6Q4D	CDK2 in complex with FragLite31 Descriptor: 2-(4-bromanyl-2-methoxy-phenyl)ethanoic acid, Cyclin-dependent kinase 2 Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-05 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.07 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6Q3F	CDK2 in complex with FragLite2 Descriptor: 4-bromanylpyridin-2-amine, Cyclin-dependent kinase 2 Authors: Wood, D.J, Martin, M.P, Noble, M.E.M. Deposit date: 2018-12-04 Release date: 2019-03-20 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.18 Å) Cite: FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation. J.Med.Chem., 62, 2019
6QH2	Solution NMR ensemble for a chimeric KH-S1 domain construct of exosomal polynucleotide phosphrylase at 298K compiled using the CoMAND method Descriptor: Polyribonucleotide nucleotidyltransferase Authors: ElGamacy, M, Truffault, V, Zhu, H, Coles, M. Deposit date: 2019-01-14 Release date: 2019-04-10 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Mapping Local Conformational Landscapes of Proteins in Solution. Structure, 27, 2019
3OIB	Crystal structure of a putative ACYL-COA Dehydrogenase from mycobacterium smegmatis, Iodide soak Descriptor: 1,2-ETHANEDIOL, Acyl-CoA dehydrogenase, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... Authors: Seattle Structural Genomics Center for Infectious Disease (SSGCID) Deposit date: 2010-08-18 Release date: 2010-09-01 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.1 Å) Cite: SAD phasing using iodide ions in a high-throughput structural genomics environment. J Struct Funct Genomics, 12, 2011
3STU	Crystal Structure of tomato Methylketone Synthase I complexed with methyl-3-hydroxydodecanoate Descriptor: DECANOIC ACID, Methylketone synthase 1, methyl (3S)-3-hydroxydodecanoate Authors: Auldridge, M.E, Austin, M.B, Noel, J.P. Deposit date: 2011-07-11 Release date: 2012-05-02 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.93 Å) Cite: Emergent Decarboxylase Activity and Attenuation of alpha/beta-Hydrolase Activity during the Evolution of Methylketone Biosynthesis in Tomato. Plant Cell, 24, 2012
6QXH	Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with dUMP Descriptor: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... Authors: Pozzi, C, Mangani, M. Deposit date: 2019-03-07 Release date: 2019-04-10 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.04 Å) Cite: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules, 24, 2019
6QXG	Crystal structure of His-tag human thymidylate synthase (HT-hTS) in complex with FdUMP Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, SULFATE ION, Thymidylate synthase Authors: Pozzi, C, Mangani, M. Deposit date: 2019-03-07 Release date: 2019-04-10 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.08 Å) Cite: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules, 24, 2019
6QXS	Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with FdUMP Descriptor: 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid, SULFATE ION, ... Authors: Pozzi, C, Mangani, M. Deposit date: 2019-03-07 Release date: 2019-04-10 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.88 Å) Cite: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules, 24, 2019
3R1R	RIBONUCLEOTIDE REDUCTASE R1 PROTEIN WITH AMPPNP OCCUPYING THE ACTIVITY SITE FROM ESCHERICHIA COLI Descriptor: ADENOSINE-5'-TRIPHOSPHATE, RIBONUCLEOTIDE REDUCTASE R1 PROTEIN, RIBONUCLEOTIDE REDUCTASE R2 PROTEIN Authors: Eriksson, M, Eklund, H. Deposit date: 1997-07-21 Release date: 1998-01-28 Last modified: 2011-07-13 Method: X-RAY DIFFRACTION (3 Å) Cite: Binding of allosteric effectors to ribonucleotide reductase protein R1: reduction of active-site cysteines promotes substrate binding. Structure, 5, 1997
6QYA	Crystal structure of Enteroccocus faecalis thymidylate synthase (EfTS) in complex with dUMP Descriptor: 1,2-ETHANEDIOL, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, CHLORIDE ION, ... Authors: Pozzi, C, Mangani, M. Deposit date: 2019-03-08 Release date: 2019-04-10 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.76 Å) Cite: Structural Comparison ofEnterococcus faecalisand Human Thymidylate Synthase Complexes with the Substrate dUMP and Its Analogue FdUMP Provides Hints about Enzyme Conformational Variabilities. Molecules, 24, 2019
3RSR	Crystal Structure of 5-NITP Inhibition of Yeast Ribonucleotide Reductase Descriptor: 1-{2-DEOXY-5-O-[(R)-HYDROXY{[(R)-HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}PHOSPHORYL]-BETA-D-ERYTHRO-PENTOFURANOSYL}-5-NITRO-1H-INDOLE, MAGNESIUM ION, Ribonucleoside-diphosphate reductase large chain 1 Authors: Wan, Q, Mohammed, F, Jha, S, Motea, E, Berdis, A, Dealwis, C.G. Deposit date: 2011-05-02 Release date: 2012-11-14 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Evaluating the therapeutic potential of a non-natural nucleotide that inhibits human ribonucleotide reductase. Mol.Cancer Ther., 11, 2012
6RBK	Cryo-EM structure of the anti-feeding prophage (AFP) baseplate in extended state, 3-fold symmetrised Descriptor: Afp7, Afp8 Authors: Desfosses, A. Deposit date: 2019-04-10 Release date: 2019-04-24 Last modified: 2024-05-22 Method: ELECTRON MICROSCOPY (3.4 Å) Cite: Atomic structures of an entire contractile injection system in both the extended and contracted states. Nat Microbiol, 4, 2019
3OTX	Crystal Structure of Trypanosoma brucei rhodesiense Adenosine Kinase Complexed with Inhibitor AP5A Descriptor: Adenosine kinase, putative, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, ... Authors: Kuettel, S, Greenwald, J, Kostrewa, D, Ahmed, S, Scapozza, L, Perozzo, R. Deposit date: 2010-09-14 Release date: 2011-06-29 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (1.55 Å) Cite: Crystal Structures of T. b. rhodesiense Adenosine Kinase Complexed with Inhibitor and Activator: Implications for Catalysis and Hyperactivation Plos Negl Trop Dis, 5, 2011
3T90	Crystal structure of glucosamine-6-phosphate N-acetyltransferase from Arabidopsis thaliana Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Glucose-6-phosphate acetyltransferase 1, SODIUM ION Authors: Grishkovskaya, I, Herter, T, Riegler, H, Usadel, B. Deposit date: 2011-08-02 Release date: 2012-04-11 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Crystal structure and functional characterization of a glucosamine-6-phosphate N-acetyltransferase from Arabidopsis thaliana. Biochem.J., 443, 2012

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