6ANE
| Crystal Structure of Ideonella sakaiensis PET Hydrolase | Descriptor: | MAGNESIUM ION, Poly(ethylene terephthalate) hydrolase | Authors: | Galaz-Davison, P, Sotomayor, M, Parra, L.P, Ramirez-Sarmiento, C.A. | Deposit date: | 2017-08-12 | Release date: | 2018-04-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Active Site Flexibility as a Hallmark for Efficient PET Degradation by I. sakaiensis PETase. Biophys. J., 114, 2018
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3JD2
| Glutamate dehydrogenase in complex with NADH, open conformation | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Glutamate dehydrogenase 1, mitochondrial | Authors: | Borgnia, M.J, Banerjee, S, Merk, A, Matthies, D, Bartesaghi, A, Rao, P, Pierson, J, Earl, L.A, Falconieri, V, Subramaniam, S, Milne, J.L.S. | Deposit date: | 2016-03-28 | Release date: | 2016-04-27 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Using Cryo-EM to Map Small Ligands on Dynamic Metabolic Enzymes: Studies with Glutamate Dehydrogenase. Mol.Pharmacol., 89, 2016
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6HGP
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6Z32
| Human cation-independent mannose 6-phosphate/IGF2 receptor domains 7-11 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cation-independent mannose-6-phosphate receptor, SULFATE ION, ... | Authors: | Bochel, A.J, Williams, C, McCoy, A.J, Hoppe, H, Winter, A.J, Nicholls, R.D, Harlos, K, Jones, Y.E, Berger, I, Hassan, B, Crump, M.P. | Deposit date: | 2020-05-19 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.47 Å) | Cite: | Structure of the Human Cation-Independent Mannose 6-Phosphate/IGF2 Receptor Domains 7-11 Uncovers the Mannose 6-Phosphate Binding Site of Domain 9. Structure, 28, 2020
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7Y97
| Crystal structure of CYP109B4 from Bacillus Sonorensis | Descriptor: | Cytochrome P450 monooxygenase YjiB, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Shen, P.P, Huang, J.-W, Li, X, Liu, W.D, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-24 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Rationally Controlling Selective Steroid Hydroxylation via Scaffold Sampling of a P450 Family Acs Catalysis, 13, 2023
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4YEF
| beta1 carbohydrate binding module (CBM) of AMP-activated protein kinase (AMPK) in complex with glucosyl-beta-cyclododextrin | Descriptor: | 5'-AMP-activated protein kinase subunit beta-1, Cycloheptakis-(1-4)-(alpha-D-glucopyranose), GLYCEROL, ... | Authors: | Mobbs, J, Gorman, M.A, Parker, M.W, Gooley, P.R, Griffin, M. | Deposit date: | 2015-02-24 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Determinants of oligosaccharide specificity of the carbohydrate-binding modules of AMP-activated protein kinase. Biochem.J., 468, 2015
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5K12
| Cryo-EM structure of glutamate dehydrogenase at 1.8 A resolution | Descriptor: | Glutamate dehydrogenase 1, mitochondrial | Authors: | Merk, A, Bartesaghi, A, Banerjee, S, Falconieri, V, Rao, P, Earl, L, Milne, J, Subramaniam, S. | Deposit date: | 2016-05-17 | Release date: | 2016-06-08 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (1.8 Å) | Cite: | Breaking Cryo-EM Resolution Barriers to Facilitate Drug Discovery. Cell, 165, 2016
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2WYX
| Neutron structure of a class A Beta-lactamase Toho-1 E166A R274N R276N triple mutant | Descriptor: | BETA-LACTAMSE TOHO-1 | Authors: | Tomanicek, S.J, Blakeley, M.P, Cooper, J, Chen, Y, Afonine, P, Coates, L. | Deposit date: | 2009-11-20 | Release date: | 2010-01-12 | Last modified: | 2024-05-08 | Method: | NEUTRON DIFFRACTION (2.1 Å) | Cite: | Neutron Diffraction Studies of a Class a Beta-Lactamase Toho-1 E166A R274N R276N Triple Mutant J.Mol.Biol., 396, 2010
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4YBS
| Crystal structure of TRIM24 PHD-bromodomain complexed with N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide (7g) | Descriptor: | DIMETHYL SULFOXIDE, N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide, Transcription intermediary factor 1-alpha, ... | Authors: | Poncet-Montange, G, Palmer, W, Jones, P. | Deposit date: | 2015-02-19 | Release date: | 2015-06-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Guided Design of IACS-9571, a Selective High-Affinity Dual TRIM24-BRPF1 Bromodomain Inhibitor. J.Med.Chem., 59, 2016
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4YCW
| Crystal structure of cladosporin in complex with plasmodium like human lysyl-tRNA synthetase mutant | Descriptor: | Aminoacyl tRNA synthase complex-interacting multifunctional protein 2, LYSINE, Lysine--tRNA ligase, ... | Authors: | Fang, P, Wang, J, Guo, M. | Deposit date: | 2015-02-20 | Release date: | 2015-06-10 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural Basis for Specific Inhibition of tRNA Synthetase by ATP Competitive Inhibitor Chem.Biol., 22, 2015
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5XKT
| Klebsiella pneumoniae UreG in complex with GMPPNP and nickel | Descriptor: | NICKEL (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, Urease accessory protein UreG | Authors: | Fong, Y.H, Yuen, M.H, Nim, Y.S, Lau, P.H, Wong, K.B. | Deposit date: | 2017-05-09 | Release date: | 2017-12-13 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural insights into how GTP-dependent conformational changes in a metallochaperone UreG facilitate urease maturation. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6HWU
| Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | Authors: | Mueller, M.P, Rauh, D. | Deposit date: | 2018-10-15 | Release date: | 2019-04-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach. Photochem. Photobiol. Sci., 18, 2019
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7Y98
| Crystal structure of CYP109B4 from Bacillus Sonorensis in complex with Testosterone | Descriptor: | Cytochrome P450 monooxygenase YjiB, PROTOPORPHYRIN IX CONTAINING FE, TESTOSTERONE | Authors: | Shen, P.P, Huang, J.-W, Li, X, Liu, W.D, Chen, C.-C, Guo, R.-T. | Deposit date: | 2022-06-24 | Release date: | 2023-05-03 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Rationally Controlling Selective Steroid Hydroxylation via Scaffold Sampling of a P450 Family Acs Catalysis, 13, 2023
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1GZ5
| Trehalose-6-phosphate synthase. OtsA | Descriptor: | 6-O-phosphono-alpha-D-glucopyranose, ALPHA-TREHALOSE-PHOSPHATE SYNTHASE, IMIDAZOLE, ... | Authors: | Gibson, R.P, Turkenburg, J.P, Davies, G.J. | Deposit date: | 2002-05-15 | Release date: | 2003-02-07 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Insights Into Trehalose Synthesis Provided by the Structure of the Retaining Glycosyltransferase Otsa Chem.Biol., 9, 2002
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1QRH
| X-RAY STRUCTURE OF THE DNA-ECO RI ENDONUCLEASE COMPLEXES WITH AN R145K MUTATION AT 2.7 A | Descriptor: | 5'-(TP*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G*)-3', ECO RI ENDONCULEASE | Authors: | Choi, J, Kim, Y, Greene, P, Hager, P, Rosenberg, J.M. | Deposit date: | 1999-06-14 | Release date: | 1999-06-23 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | X-Ray Structure of the DNA-Eco RI Endonuclease Complexes with the ED144 and RK145 Mutations To be Published
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1H0M
| Three-dimensional structure of the quorum sensing protein TraR bound to its autoinducer and to its target DNA | Descriptor: | 3-OXO-OCTANOIC ACID (2-OXO-TETRAHYDRO-FURAN-3-YL)-AMIDE, 5'-D(*AP*TP*GP*TP*GP*CP*AP*GP*AP*TP *CP*TP*GP*CP*AP*CP*AP*T)-3', Transcriptional activator protein TraR | Authors: | Vannini, A, Volpari, C, Gargioli, C, Muraglia, E, Cortese, R, De Francesco, R, Neddermann, P, Di Marco, S. | Deposit date: | 2002-06-25 | Release date: | 2002-08-29 | Last modified: | 2020-12-16 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | The Crystal Structure of the Quorum Sensing Protein Trar Bound to its Autoinducer and Target DNA Embo J., 21, 2002
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6YUU
| Crystal structure of M. tuberculosis InhA inhibited by SKTS1 | Descriptor: | 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol, CHLORIDE ION, Enoyl-[acyl-carrier-protein] reductase [NADH], ... | Authors: | Eltschkner, S, Schiebel, J, Kehrein, J, Le, T.A, Davoodi, S, Merget, B, Weinrich, J.D, Tonge, P.J, Engels, B, Sotriffer, C.A, Kisker, C. | Deposit date: | 2020-04-27 | Release date: | 2021-03-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | A Long Residence Time Enoyl-Reductase Inhibitor Explores an Extended Binding Region with Isoenzyme-Dependent Tautomer Adaptation and Differential Substrate-Binding Loop Closure. Acs Infect Dis., 7, 2021
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6Z0C
| Structure of in silico modelled artificial Maquette-3 protein | Descriptor: | Maquette-3, POTASSIUM ION | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M.E, Asami, S, Mader, S.L, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | Deposit date: | 2020-05-08 | Release date: | 2021-03-17 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Design of buried charged networks in artificial proteins Nat Commun, 12, 2021
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2YLO
| TARGETING THE BINDING FUNCTION 3 SITE OF THE ANDROGEN RECEPTOR THROUGH IN SILICO MOLECULAR MODELING | Descriptor: | 1-[2-(4-METHYLPHENOXY)ETHYL]-2-(2-PHENOXYETHYLSULFANYL)BENZIMIDAZOLE, ANDROGEN RECEPTOR, SULFATE ION, ... | Authors: | Lack, N.A, Axerio, P, Tavassoli, P, Kuchenbecker, K, Han, F.Q, Chan, K.H, Feau, C, LeBlanc, E, Tomlinson, E, Guy, R.K, Rennie, P.S, Cherkasov, A. | Deposit date: | 2011-06-04 | Release date: | 2011-07-06 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Targeting the Binding Function 3 (Bf3) Site of the Human Androgen Receptor Through Virtual Screening. J.Med.Chem., 54, 2011
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6HDK
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5N65
| Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9h | Descriptor: | 2-phenyl-~{N}4-(2-thiophen-2-ylethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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2XC3
| X-ray structure of Mycobacterium tuberculosis cyp125 bound to the reverse type I inhibitor | Descriptor: | NALPHA-[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]-N-PYRIDIN-4-YL-D-TRYPTOPHANAMIDE, PROTOPORPHYRIN IX CONTAINING FE, PUTATIVE CYTOCHROME P450 125 | Authors: | Ouellet, H, Kells, P.M, Ortiz de Montellano, P.R, Podust, L.M. | Deposit date: | 2010-04-16 | Release date: | 2010-11-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Reverse Type I Inhibitor of Mycobacteriumtuberculosis Cyp125A1. Bioorg.Med.Chem.Lett., 21, 2011
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6Z35
| De-novo Maquette 2 protein with buried ion-pair | Descriptor: | Maquette 2-1ip | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M, Asami, S, Mader, S, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | Deposit date: | 2020-05-19 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | Design of buried charged networks in artificial proteins. Nat Commun, 12, 2021
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5N64
| Crystal Structure of p38alpha in Complex with Lipid Pocket Ligand 9g | Descriptor: | 2-phenyl-~{N}4-(thiophen-2-ylmethyl)quinazoline-4,7-diamine, Mitogen-activated protein kinase 14 | Authors: | Buehrmann, M, Mueller, M.P, Wiedemann, B, Rauh, D. | Deposit date: | 2017-02-14 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-based design, synthesis and crystallization of 2-arylquinazolines as lipid pocket ligands of p38 alpha MAPK. PLoS ONE, 12, 2017
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6Z5G
| The RSL - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, solved by S-SAD | Descriptor: | Fucose-binding lectin protein, GLYCEROL, beta-D-fructopyranose, ... | Authors: | Engilberge, S, Ramberg, K, Crowley, P.B. | Deposit date: | 2020-05-26 | Release date: | 2021-04-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.278 Å) | Cite: | Facile Fabrication of Protein-Macrocycle Frameworks. J.Am.Chem.Soc., 143, 2021
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