6JGG
 
 | | Crystal structure of barley exohydrolaseI W434F mutant in complex with methyl 2-thio-beta-sophoroside. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | | Deposit date: | 2019-02-14 | | Release date: | 2020-08-19 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases.
Nat Commun, 13, 2022
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8QY0
 | | Xylanase from Bacillus circulans mutant E78Q/Y69A bound to xylotriose | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase, ZINC ION, ... | | Authors: | Chikunova, A, Saberi, M, Ubbink, M. | | Deposit date: | 2023-10-25 | | Release date: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bimodal substrate binding in the active site of the glycosidase BcX
Febs J., 2024
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6FBP
 | | Human Methionine Adenosyltransferase II mutant (S114A) in P22121 crystal form | | Descriptor: | (DIPHOSPHONO)AMINOPHOSPHONIC ACID, 1,2-ETHANEDIOL, ACETATE ION, ... | | Authors: | Panmanee, J, Antonyuk, S.V, Hasnain, S.S. | | Deposit date: | 2017-12-19 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Control and regulation of S-Adenosylmethionine biosynthesis by the regulatory beta subunit and quinolone-based compounds.
Febs J., 286, 2019
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5UKW
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7PX5
 | | ATAD2 in complex with 1-Methyl-2-quinolone | | Descriptor: | 1,2-ETHANEDIOL, 1-METHYLQUINOLIN-2(1H)-ONE, ATPase family AAA domain-containing protein 2, ... | | Authors: | Martin, M.P, Noble, M.E.N. | | Deposit date: | 2021-10-07 | | Release date: | 2022-11-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Exiting the tunnel of uncertainty: crystal soak to validated hit.
Acta Crystallogr D Struct Biol, 78, 2022
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8A24
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6POY
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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6JIM
 | | Viral helicase protein | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM ION, CHLORIDE ION, ... | | Authors: | Law, Y.S. | | Deposit date: | 2019-02-22 | | Release date: | 2019-04-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural insights into RNA recognition by the Chikungunya virus nsP2 helicase.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6FBZ
 | | Crystal structure of the eIF4E-eIF4G complex from Chaetomium thermophilum in the cap-bound state | | Descriptor: | 7-METHYL-GUANOSINE-5'-TRIPHOSPHATE, Eukaryotic translation initiation factor 4E-like protein,Eukaryotic translation initiation factor 4E-like protein, Eukaryotic translation initiation factor 4G | | Authors: | Gruener, S, Valkov, E. | | Deposit date: | 2017-12-20 | | Release date: | 2018-06-27 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.496 Å) | | Cite: | Structural motifs in eIF4G and 4E-BPs modulate their binding to eIF4E to regulate translation initiation in yeast.
Nucleic Acids Res., 46, 2018
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8QY1
 | | Xylanase from Bacillus circulans mutant E78Q/Y69A bound to xylohexaose | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, Endo-1,4-beta-xylanase, ... | | Authors: | Chikunova, A, Saberi, M, Ubbink, M. | | Deposit date: | 2023-10-25 | | Release date: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Bimodal substrate binding in the active site of the glycosidase BcX
Febs J., 2024
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6POT
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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7ZZX
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7KG7
 | | Structure of human PARG complexed with PARG-292 | | Descriptor: | 8-{[2-(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)ethyl]sulfanyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, DIMETHYL SULFOXIDE, Poly(ADP-ribose) glycohydrolase, ... | | Authors: | Brosey, C.A, Balapiti-Modarage, L.P.F, Warden, L.S, Jones, D.E, Ahmed, Z, Tainer, J.A. | | Deposit date: | 2020-10-16 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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8A25
 | | Lysophospholipase PlaA from Legionella pneumophila str. Corby - complex with PEG fragment | | Descriptor: | (R,R)-2,3-BUTANEDIOL, IODIDE ION, Lysophospholipase A, ... | | Authors: | Diwo, M.G, Blankenfeldt, W. | | Deposit date: | 2022-06-02 | | Release date: | 2023-06-14 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-function relationships underpin disulfide loop cleavage-dependent activation of Legionella pneumophila lysophospholipase A PlaA.
Mol.Microbiol., 121, 2024
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7PSK
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor GR109 | | Descriptor: | 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7PYC
 | | Crystal structure of the C-terminal catalytic domain of Plasmodium falciparum CTP:phosphocholine cytidylyltransferase with 2-Aminopyridine | | Descriptor: | 2-AMINOPYRIDINE, Cholinephosphate cytidylyltransferase, Guanidinium | | Authors: | Duclovel, C, Gelin, M, Krimm, I, Cerdan, R, Guichou, J.-F. | | Deposit date: | 2021-10-09 | | Release date: | 2022-10-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design of PfCCT inhibitors
To Be Published
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6PP0
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-05 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
J.Med.Chem., 63, 2020
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7PRB
 | | Crystal structure of Burkholderia pseudomallei heparanase in complex with covalent inhibitor GR109 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranose-(1-4)-(2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Glyco_hydro_44 domain-containing protein | | Authors: | Wu, L, Armstrong, Z, Davies, G.J. | | Deposit date: | 2021-09-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6ET4
 | | HUMAN DIHYDROOROTATE DEHYDROGENASE IN COMPLEX WITH NOVEL INHIBITOR | | Descriptor: | (4S)-2,6-DIOXOHEXAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Hakansson, M, Walse, B, Gustavsson, A.-L, Lain, S. | | Deposit date: | 2017-10-25 | | Release date: | 2018-03-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A DHODH inhibitor increases p53 synthesis and enhances tumor cell killing by p53 degradation blockage.
Nat Commun, 9, 2018
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6EVP
 | | Crystal structure the peptide-substrate-binding domain of human type II collagen prolyl 4-hydroxylase complexed with Pro-Pro-Gly-Pro-Glu-Gly-Pro-Pro-Gly. | | Descriptor: | DIMETHYL SULFOXIDE, PRO-PRO-GLY-PRO-GLU-GLY-PRO-PRO-GLY, Prolyl 4-hydroxylase subunit alpha-2, ... | | Authors: | Murthy, A.V, Sulu, R, Koski, M.K, Wierenga, R.K. | | Deposit date: | 2017-11-02 | | Release date: | 2018-09-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | Structural enzymology binding studies of the peptide-substrate-binding domain of human collagen prolyl 4-hydroxylase (type-II): High affinity peptides have a PxGP sequence motif.
Protein Sci., 27, 2018
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8A2G
 | | Crystal structure of Sebokelevirus 2A2 protein | | Descriptor: | 1,2-ETHANEDIOL, 2A2 protein, TETRAETHYLENE GLYCOL | | Authors: | Zhu, L, Von Castelmur, E, Whang, X, Ren, J, Fry, E, Perrakis, A, Stuart, D.I. | | Deposit date: | 2022-06-03 | | Release date: | 2023-06-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural plasticity of 2A proteins in the Parechovirus family
to be published
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5UIA
 | | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium | | Descriptor: | (2S)-2,3-dihydroxy-3-methylbutanoic acid, MAGNESIUM ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Cook, W.J, Fedorov, A.A, Fedorov, E.V, Huang, H, Bonanno, J.B, Gerlt, J.A, Almo, S.C. | | Deposit date: | 2017-01-13 | | Release date: | 2017-02-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Crystal Structure of an Oxidoreductase from Agrobacterium radiobacter in Complex with NAD+, R-2,3-dihydroxyisovalerate and Magnesium
To be published
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7PSI
 | | Crystal structure of beta-glucuronidase from Acidobacterium capsulatum in complex with covalent inhibitor ME727 | | Descriptor: | (2R,3S,5R,6R)-2,3,4,5,6-pentakis(oxidanyl)cyclohexane-1-carboxylic acid, Beta-glucuronidase, SULFATE ION | | Authors: | Armstrong, Z, Wu, L, Davies, G.J. | | Deposit date: | 2021-09-23 | | Release date: | 2022-08-03 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mechanism-based heparanase inhibitors reduce cancer metastasis in vivo.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6IXP
 | | Structure of Myo2-GTD in complex with Mmr1 | | Descriptor: | Mitochondrial MYO2 receptor-related protein 1, Myosin-2 | | Authors: | Tang, K, Wei, Z. | | Deposit date: | 2018-12-11 | | Release date: | 2019-03-06 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.733 Å) | | Cite: | Structural mechanism for versatile cargo recognition by the yeast class V myosin Myo2.
J.Biol.Chem., 294, 2019
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7KFP
 | | Structure of human PARG complexed with PARG-119 | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, N-{[2-(1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl]carbamoyl}methanesulfonamide, ... | | Authors: | Brosey, C.A, Bommagani, S, Warden, L.S, Jones, D.E, Ahmed, Z, Tainer, J.A. | | Deposit date: | 2020-10-14 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Prog.Biophys.Mol.Biol., 163, 2021
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