7Q20
 
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) in complex with blood group A trisaccharide | | Descriptor: | CALCIUM ION, MAGNESIUM ION, Ruminococcus gnavus endogalactosidase GH98, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-10-22 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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6PHZ
 | | Crystal structure of Marinobacter subterrani acetylpolyamine amidohydrolase (msAPAH) complexed with 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptan-2-one | | Descriptor: | 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol, Acetylpolyamine Amidohydrolase, MAGNESIUM ION, ... | | Authors: | Osko, J.D, Christianson, D.W. | | Deposit date: | 2019-06-25 | | Release date: | 2019-09-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure and Function of the Acetylpolyamine Amidohydrolase from the Deep Earth HalophileMarinobacter subterrani.
Biochemistry, 58, 2019
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6B8U
 | | Crystals Structure of B-Raf kinase domain in complex with an Imidazopyridinyl benzamide inhibitor | | Descriptor: | Serine/threonine-protein kinase B-raf, ~{N}-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methyl-phenyl]-3-(trifluoromethyl)benzamide | | Authors: | Appleton, B.A, Murray, J, Shafer, C.M. | | Deposit date: | 2017-10-09 | | Release date: | 2017-11-22 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Imidazo[1,2-a]pyridin-6-yl-benzamide analogs as potent RAF inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6F1D
 | | CUB2 domain of C1r | | Descriptor: | CALCIUM ION, Complement C1r subcomponent, SODIUM ION | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7PDR
 | | Crystal structure of Lymnaea stagnalis Acetylcholine-binding protein (Ls-AChBP) Q55R/M114V double mutant complexed with Dichloromezotiaz | | Descriptor: | 3-[3,5-bis(chloranyl)phenyl]-1-[(2-chloranyl-1,3-thiazol-5-yl)methyl]-9-methyl-pyrido[1,2-a]pyrimidine-2,4-dione, Acetylcholine-binding protein | | Authors: | Montgomery, M.G. | | Deposit date: | 2021-08-06 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structural Biology-Guided Design, Synthesis, and Biological Evaluation of Novel Insect Nicotinic Acetylcholine Receptor Orthosteric Modulators.
J.Med.Chem., 65, 2022
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5TOR
 | | Crystal structure of AAT D222T mutant | | Descriptor: | Aspartate aminotransferase, cytoplasmic | | Authors: | Mueser, T.C, Dajnowicz, S, Kovalevsky, A. | | Deposit date: | 2016-10-18 | | Release date: | 2017-03-01 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Direct evidence that an extended hydrogen-bonding network influences activation of pyridoxal 5'-phosphate in aspartate aminotransferase.
J. Biol. Chem., 292, 2017
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6F1J
 | | Structure of a Talaromyces pinophilus GH62 Arabinofuranosidase in complex with AraDNJ at 1.25A resolution | | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Moroz, O.V, Sobala, L, Blagova, E, Coyle, T, Morkeberg Krogh, K.B.R, Wei, P, Stubbs, K, Wilson, K.S, Davies, G.J. | | Deposit date: | 2017-11-22 | | Release date: | 2018-08-15 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Structure of a Talaromyces pinophilus GH62 arabinofuranosidase in complex with AraDNJ at 1.25 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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7JZ7
 | | Dihydrodipicolinate synthase mutant S48F | | Descriptor: | 4-hydroxy-tetrahydrodipicolinate synthase, GLYCEROL, POTASSIUM ION | | Authors: | Board, A.J, Dobson, R.C.J. | | Deposit date: | 2020-09-01 | | Release date: | 2021-10-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Mapping the unchartered waters of dihydrodipicolinate synthase: a novel mechanism of allosteric inhibition.
To Be Published
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6F03
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7JZ8
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5TRD
 | | Structure of RbkR (Riboflavin Kinase) from Thermoplasma acidophilum determined in complex with CTP and its cognate DNA operator | | Descriptor: | CYTIDINE-5'-TRIPHOSPHATE, DNA (5'-D(*AP*TP*TP*AP*CP*TP*AP*AP*TP*TP*CP*AP*CP*GP*AP*GP*TP*AP*A)-3'), DNA (5'-D(P*TP*TP*TP*AP*CP*TP*CP*GP*TP*GP*AP*AP*TP*TP*AP*GP*TP*AP*A)-3'), ... | | Authors: | Vetting, M.W, Rodionova, I.A, Li, X, Osterman, A.L, Rodionov, D.A, Almo, S.C. | | Deposit date: | 2016-10-26 | | Release date: | 2016-11-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of RbkR (Riboflavin Kinase) from Thermoplasma acidophilum determined in complex with CTP and its cognate DNA operator
To be published
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8QC4
 | | M. tuberculosis salicylate synthase MbtI in complex with 5-(3-carboxyphenyl)furan-2-carboxylic acid | | Descriptor: | 5-(3-carboxyphenyl)furan-2-carboxylic acid, GLYCEROL, SULFATE ION, ... | | Authors: | Mori, M, Villa, S, Meneghetti, F, Bellinzoni, M. | | Deposit date: | 2023-08-25 | | Release date: | 2023-11-15 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.578 Å) | | Cite: | Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery.
Pharmaceuticals, 16, 2023
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6B7A
 | | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with 2-methyl-1H-benzo[d]imidazol-4-ol | | Descriptor: | 2-methyl-1H-benzimidazol-7-ol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | | Deposit date: | 2017-10-03 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.991 Å) | | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization.
J. Am. Chem. Soc., 139, 2017
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7PMO
 | | Ruminococcus gnavus ATC29149 endo-beta-1,4-galactosidase (RgGH98) | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Owen, C.D, Wu, H, Crost, E.H, van Bakel, W, Gascuena, A.M, Latousakis, D, Hicks, T, Walpole, S, Urbanowicz, P.A, Ndeh, D, Monaco, S, Salom, L.S, Griffiths, R, Colvile, A, Spencer, D.I.R, Walsh, M.A, Angulo, J, Juge, N. | | Deposit date: | 2021-09-02 | | Release date: | 2022-02-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The human gut symbiont Ruminococcus gnavus shows specificity to blood group A antigen during mucin glycan foraging: Implication for niche colonisation in the gastrointestinal tract.
Plos Biol., 19, 2021
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5TPT
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5EW0
 | | Crystal structure of the metallo-beta-lactamase Sfh-I in complex with the bisthiazolidine inhibitor L-CS319 | | Descriptor: | (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase, ZINC ION | | Authors: | Hinchliffe, P, Tooke, C.L, Spencer, J. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Cross-class metallo-beta-lactamase inhibition by bisthiazolidines reveals multiple binding modes.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6F0N
 | | GLIC mutant E82A | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-20 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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7ZGI
 | | chloroplast trigger factor (TIG1) | | Descriptor: | DI(HYDROXYETHYL)ETHER, Peptidylprolyl isomerase, SULFATE ION | | Authors: | Carius, Y, Ries, F, Gries, K, Trentmann, O, Willmund, F, Lancaster, C.R.D. | | Deposit date: | 2022-04-03 | | Release date: | 2022-10-12 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural features of chloroplast trigger factor determined at 2.6 angstrom resolution.
Acta Crystallogr D Struct Biol, 78, 2022
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6F15
 | | GLIC mutant H127Q | | Descriptor: | ACETATE ION, CHLORIDE ION, DIUNDECYL PHOSPHATIDYL CHOLINE, ... | | Authors: | Hu, H.D, Delarue, M. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-10 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Full mutational mapping of titratable residues helps to identify proton-sensors involved in the control of channel gating in the Gloeobacter violaceus pentameric ligand-gated ion channel.
PLoS Biol., 15, 2017
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6PN2
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.877 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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8QYP
 | | Beta-cardiac myosin motor domain in the pre-powerstroke state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Myosin-7, ... | | Authors: | Robert-Paganin, J, Kikuti, C, Auguin, D, Rety, S, David, A, Houdusse, A. | | Deposit date: | 2023-10-26 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.759 Å) | | Cite: | Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction.
Biorxiv, 2023
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6F2V
 | | Crystal structure of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3) in complex with AMP | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE MONOPHOSPHATE, ... | | Authors: | Dohler, C, Zebisch, M, Strater, N. | | Deposit date: | 2017-11-27 | | Release date: | 2018-08-01 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure and substrate binding mode of ectonucleotide phosphodiesterase/pyrophosphatase-3 (NPP3).
Sci Rep, 8, 2018
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6PND
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine, Nitric oxide synthase, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2019-07-02 | | Release date: | 2020-04-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 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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6F22
 | | Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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7PE6
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