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8CM8	Galectin-8 N-terminal carbohydrate recognition domain in complex with 4-(bromophenyl)phthalazinone D-galactal ligand Descriptor: 4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one, CHLORIDE ION, Galectin-8 Authors: Van Klaveren, S, Hakansson, M, Diehl, C, Nilsson, N.J. Deposit date: 2023-02-17 Release date: 2024-02-28 Method: X-RAY DIFFRACTION (1.22 Å) Cite: Halogenated Galactal-Phenylphthalazinone Hybrids as Highly Selective Galectin-8N Ligands To Be Published
7SS8	Human P300 complexed with a proline-based inhibitor Descriptor: 1,2-ETHANEDIOL, 1-[1-(4-chlorophenyl)cyclopentane-1-carbonyl]-N-{[3-(methylcarbamoyl)phenyl]methyl}-D-prolinamide, Histone acetyltransferase p300, ... Authors: Shewchuk, L.M, Reid, R.A. Deposit date: 2021-11-10 Release date: 2022-11-09 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening. J.Med.Chem., 65, 2022
8CN0	Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with Coenzyme A Descriptor: COENZYME A, ZINC ION, histone acetyltransferase Authors: Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. Deposit date: 2023-02-21 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (2.44 Å) Cite: Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with Coenzyme A To Be Published
8CNO	Improved complex structure of human Sirtuin 6 with its inhibitor cis-resveratrol Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... Authors: You, W, Steegborn, C. Deposit date: 2023-02-23 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
7ZSZ	Crystal structure of the GH11 domain of a multidomain xylanase from the hindgut metagenome of Trinervitermes trinervoides Descriptor: Endo-1,4-beta-xylanase, SULFATE ION Authors: Anye, V, Schubert, W.D. Deposit date: 2022-05-09 Release date: 2022-06-29 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Structural and biophysical characterization of the multidomain xylanase Xyl. Plos One, 17, 2022
8CNB	Crystal structure of CREBBP-Y1503C histone acetyltransferase domain in complex with Coenzyme A Descriptor: COENZYME A, ZINC ION, histone acetyltransferase Authors: Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. Deposit date: 2023-02-22 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (1.986 Å) Cite: Crystal structure of CREBBP-Y1503C histone acetyltransferase domain in complex with Coenzyme A To Be Published
2IRV	Crystal structure of GlpG, a rhomboid intramembrane serine protease Descriptor: (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, DODECYL-BETA-D-MALTOSIDE, LAURYL DIMETHYLAMINE-N-OXIDE, ... Authors: Bibi, E, Fass, D, Ben-Shem, A. Deposit date: 2006-10-16 Release date: 2006-10-31 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Structural basis for intramembrane proteolysis by rhomboid serine proteases. Proc.Natl.Acad.Sci.Usa, 104, 2007
8CMV	Engineered PETase enzyme from LCC - C09 mutant Descriptor: GLYCEROL, ISOPROPYL ALCOHOL, Leaf-branch compost cutinase Authors: Bhattacharya, S, Estiri, H, Castagna, R, Parisini, E. Deposit date: 2023-02-21 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (1.28 Å) Cite: Engineered PETase Enzyme To Be Published
7SQ5	Designed trefoil knot protein, variant 3 Descriptor: Designed trefoil knot protein, variant 3, SODIUM ION Authors: Takushi, B, Doyle, L, Stoddard, B.L, Bradley, P. Deposit date: 2021-11-04 Release date: 2022-11-09 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.205 Å) Cite: De novo design of knotted tandem repeat proteins. Nat Commun, 14, 2023
7SUR	Two-state solution NMR structure of Pin1 bound to peptide pCDC25c Descriptor: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Authors: Born, A, Vogeli, B. Deposit date: 2021-11-17 Release date: 2022-08-17 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Ligand-specific conformational change drives interdomain allostery in Pin1. Nat Commun, 13, 2022
8CNA	Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA Descriptor: ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase Authors: Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. Deposit date: 2023-02-22 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (2.463 Å) Cite: Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA To Be Published
8C47	Leishmania ATP-actin monomer in complex with Leishmania profilin Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Actin, CALCIUM ION, ... Authors: Kogan, K, Kotila, T. Deposit date: 2023-01-02 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Leishmania profilin interacts with actin through an unusual structural mechanism to control cytoskeletal dynamics in parasites. J.Biol.Chem., 300, 2024
8CMZ	Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with Coenzyme A Descriptor: COENZYME A, ZINC ION, histone acetyltransferase Authors: Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. Deposit date: 2023-02-21 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (2.252 Å) Cite: Crystal structure of CREBBP-R1446C histone acetyltransferase domain in complex with Coenzyme A To Be Published
8CND	Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA Descriptor: ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate, histone acetyltransferase Authors: Mechaly, A.E, Zhang, W, Haouz, A, Green, M, Rodrigues-Lima, F. Deposit date: 2023-02-22 Release date: 2024-03-06 Method: X-RAY DIFFRACTION (2.972 Å) Cite: Crystal structure of CREBBP-Y1482N histone acetyltransferase domain in complex with a bisubstrate inhibitor, Lys-CoA To Be Published
8CNM	Human Sirt6 in complex with the inhibitor S6020 and ADP-ribose Descriptor: 1,2-ETHANEDIOL, 4-azanyl-~{N}-(4-oxidanylcyclohexyl)benzenesulfonamide, CHLORIDE ION, ... Authors: You, W, Steegborn, C. Deposit date: 2023-02-23 Release date: 2024-03-13 Method: X-RAY DIFFRACTION (1.88 Å) Cite: Development of novel Sirtuin 6 inhibitors and activators based on a protein crystallography-based fragment screen To Be Published
8COX	Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(2-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)methanesulfonamide Descriptor: COBALT (II) ION, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... Authors: Kirkman, T.J, Dias, M.V.B, Coyne, A.G. Deposit date: 2023-03-01 Release date: 2024-03-13 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Currently unpublished To Be Published
2IC8	Crystal structure of GlpG Descriptor: Protein glpG, nonyl beta-D-glucopyranoside Authors: Ha, Y. Deposit date: 2006-09-12 Release date: 2006-10-17 Last modified: 2024-02-21 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystal structure of a rhomboid family intramembrane protease. Nature, 444, 2006
7ZK1	Crystal structure of cystinosin from Arabidopsis thaliana bound to sybody and nanobody Descriptor: Cystinosin homolog, Llama derived nanobody, Synthetic nanobody (Sybody) Authors: Loebel, M, Newstead, S, Omari, K.E. Deposit date: 2022-04-12 Release date: 2022-08-31 Method: X-RAY DIFFRACTION (2.65 Å) Cite: Structural basis for proton coupled cystine transport by cystinosin. Nat Commun, 13, 2022
8COW	Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine Descriptor: 5-(2-cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine, COBALT (II) ION, Dihydrofolate reductase, ... Authors: Kirkman, T.J, Dias, M.V.B, Coyne, A.G. Deposit date: 2023-03-01 Release date: 2024-03-13 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Currently unpublished To Be Published
1XA8	Crystal Structure Analysis of Glutathione-dependent formaldehyde-activating enzyme (Gfa) Descriptor: GLUTATHIONE, GLYCEROL, Glutathione-dependent formaldehyde-activating enzyme, ... Authors: Neculai, A.M, Neculai, D, Griesinger, C, Vorholt, J.A, Becker, S. Deposit date: 2004-08-25 Release date: 2004-11-23 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.4 Å) Cite: A dynamic zinc redox switch J.Biol.Chem., 280, 2005
7ZKZ	Crystal structure of cystinosin from Arabidopsis thaliana bound to two nanobodies Descriptor: Cystinosin homolog, Llama nanobody, nanobody Authors: Loebel, M, Newstead, S. Deposit date: 2022-04-13 Release date: 2022-08-31 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.329 Å) Cite: Structural basis for proton coupled cystine transport by cystinosin. Nat Commun, 13, 2022
8CQA	Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)acetamide Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... Authors: Kirkman, T.J, Dias, M.V.B, Coyne, A.G. Deposit date: 2023-03-04 Release date: 2024-03-13 Method: X-RAY DIFFRACTION (2 Å) Cite: Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
2IDM	2.00 A Structure of T87I/Y106W Phosphono-CheY Descriptor: ACETATE ION, Chemotaxis protein cheY Authors: Halkides, C.J, Haas, R.M, McAdams, K.A, Casper, E.S, Santarsiero, B.D, Mesecar, A.D. Deposit date: 2006-09-15 Release date: 2007-09-25 Last modified: 2023-08-30 Method: X-RAY DIFFRACTION (2 Å) Cite: The structures of T87I phosphono-CheY and T87I/Y106W phosphono-CheY help to explain their binding affinities to the FliM and CheZ peptides. Arch.Biochem.Biophys., 479, 2008
8CQ8	Mycobacterium tuberculosis dihydrofolate reductase in complex with methyl 4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)benzoate Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, COBALT (II) ION, Dihydrofolate reductase, ... Authors: Kirkman, T.J, Dias, M.V.B, Coyne, A.G. Deposit date: 2023-03-04 Release date: 2024-03-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Expansion of a series of pyrimidine derivatives utilising fragment-based merging leads to increased affinity to Mycobacterium tuberculosis dihydrofolate reductase (unpublished currently) To Be Published
7ZKW	Crystal structure of cystinosin from Arabidopsis thaliana in complex with Cystine and sybody Descriptor: Cystinosin homolog, L-cystine, sybody Authors: Parker, J.L, Loebel, M, Newstead, S. Deposit date: 2022-04-13 Release date: 2022-08-31 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (3.372 Å) Cite: Structural basis for proton coupled cystine transport by cystinosin. Nat Commun, 13, 2022

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