4P1C
 
 | | CRYSTAL STRUCTURE OF THE TOLUENE 4-MONOOXYGENASE HYDROXYLASE-FERREDOXIN C7S, C84A, C85A VARIANT ELECTRON-TRANSFER COMPLEX | | Descriptor: | DI(HYDROXYETHYL)ETHER, FE (III) ION, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Acheson, J.F, Fox, B.G. | | Deposit date: | 2014-02-25 | | Release date: | 2014-10-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural basis for biomolecular recognition in overlapping binding sites in a diiron enzyme system.
Nat Commun, 5, 2014
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5OGR
 | | Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 inhibitor | | Descriptor: | 3-[[N-[4-METHYL-PIPERAZINYL]CARBONYL]-PHENYLALANINYL-AMINO]-5-PHENYL-PENTANE-1-SULFONIC ACID BENZYLOXY-AMIDE, ACETATE ION, Cathepsin B-like peptidase (C01 family) | | Authors: | Jilkova, A, Rezacova, P, Brynda, J, Mares, M. | | Deposit date: | 2017-07-13 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Druggable Hot Spots in the Schistosomiasis Cathepsin B1 Target Identified by Functional and Binding Mode Analysis of Potent Vinyl Sulfone Inhibitors.
Acs Infect Dis., 2020
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8TC7
 | | Human asparaginyl-tRNA synthetase, apo form | | Descriptor: | Asparagine--tRNA ligase, cytoplasmic, CHLORIDE ION, ... | | Authors: | Dogovski, C, Metcalfe, R.D, Xie, S.C, Morton, C.J, Tilley, L, Griffin, M.D.W. | | Deposit date: | 2023-06-30 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Reaction hijacking inhibition of Plasmodium falciparum asparagine tRNA synthetase.
Nat Commun, 15, 2024
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5NV4
 | | UDP-Glucose Glycoprotein Glucosyltransferase from Chaetomium thermophilum double mutant D611C:G1050C | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, FORMIC ACID, UDP-glucose-glycoprotein glucosyltransferase-like protein, ... | | Authors: | Roversi, P, Caputo, A.T, Hill, J, Alonzi, D.S, Zitzmann, N. | | Deposit date: | 2017-05-03 | | Release date: | 2017-07-26 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Interdomain conformational flexibility underpins the activity of UGGT, the eukaryotic glycoprotein secretion checkpoint.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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2YLR
 | | SNAPSHOTS OF ENZYMATIC BAEYER-VILLIGER CATALYSIS: OXYGEN ACTIVATION AND INTERMEDIATE STABILIZATION: COMPLEX WITH NADP | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PHENYLACETONE MONOOXYGENASE | | Authors: | Orru, R, Dudek, H.M, Martinoli, C, Torres Pazmino, D.E, Royant, A, Weik, M, Fraaije, M.W, Mattevi, A. | | Deposit date: | 2011-06-06 | | Release date: | 2011-06-22 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Snapshots of Enzymatic Baeyer-Villiger Catalysis: Oxygen Activation and Intermediate Stabilization.
J.Biol.Chem., 286, 2011
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5NW2
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-3,3-dimethyl-2-(oxetane-3-carboxamido)butanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 19) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-3,3-dimethyl-2-(oxetan-3-ylcarbonylamino)butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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5BS0
 | | MAGE-A3 Reactive TCR in complex with Titin Epitope in HLA-A1 | | Descriptor: | Beta-2-microglobulin, GLYCEROL, HLA class I histocompatibility antigen, ... | | Authors: | Raman, M.C.C, Rizkallah, P.J, Simmons, R, Donellan, Z, Dukes, J, Bossi, G, LeProvost, G, Mahon, T, Hickman, E, Lomax, M, Oates, J, Hassan, N, Vuidepot, A, Sami, M, Cole, D.K, Jakobsen, B.K. | | Deposit date: | 2015-06-01 | | Release date: | 2016-03-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Direct molecular mimicry enables off-target cardiovascular toxicity by an enhanced affinity TCR designed for cancer immunotherapy.
Sci Rep, 6, 2016
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3WJC
 | | Crystal structure of mutant nitrobindin M75L/H76L/Q96C/M148L/H158L covalently linked with [Rh(Cp-Mal)(COD)] (NB4-Rh) from Arabidopsis thaliana | | Descriptor: | BARIUM ION, UPF0678 fatty acid-binding protein-like protein At1g79260, [(1,2,5,6-eta)-cyclooctane-1,2,5,6-tetrayl]{(1,2,3,4,5-eta)-1-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]cyclopentadienyl}rhodium | | Authors: | Mizohata, E, Fukumoto, K, Onoda, A, Bocola, M, Arlt, M, Inoue, T, Schwaneberg, U, Hayashi, T. | | Deposit date: | 2013-10-08 | | Release date: | 2014-04-09 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Rhodium Complex-linked Hybrid Biocatalyst: Stereo-controlled Phenylacetylene Polymerization within an Engineered Protein Cavity
CHEMCATCHEM, 2014
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5OHF
 | | Globin sensor domain of AfGcHK (FeIII form) in complex with cyanide, partially reduced | | Descriptor: | CHLORIDE ION, CYANIDE ION, Globin-coupled histidine kinase, ... | | Authors: | Skalova, T, Kolenko, P, Dohnalek, J, Stranava, M, Martinkova, M. | | Deposit date: | 2017-07-16 | | Release date: | 2017-11-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Coordination and redox state-dependent structural changes of the heme-based oxygen sensor AfGcHK associated with intraprotein signal transduction.
J. Biol. Chem., 292, 2017
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4P45
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3WHK
 | | Crystal structure of PAN-Rpt5C chimera | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Proteasome-activating nucleotidase, 26S protease regulatory subunit 6A | | Authors: | Satoh, T, Saeki, Y, Hiromoto, T, Wang, Y.-H, Uekusa, Y, Yagi, H, Yoshihara, H, Yagi-Utsumi, M, Mizushima, T, Tanaka, K, Kato, K. | | Deposit date: | 2013-08-26 | | Release date: | 2014-03-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for proteasome formation controlled by an assembly chaperone nas2.
Structure, 22, 2014
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2YRK
 | | Solution structure of the zf-C2H2 domain in zinc finger homeodomain 4 | | Descriptor: | ZINC ION, Zinc finger homeobox protein 4 | | Authors: | Tanabe, W, Suzuki, S, Muto, Y, Inoue, M, Kigawa, T, Shirouzu, M, Tarada, T, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2007-04-02 | | Release date: | 2007-10-02 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | Solution structure of the zf-C2H2 domain in zinc finger homeodomain 4
To be Published
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5O49
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5BKE
 | | Crystal structure of AAD-2 in complex with Mn(II) and N-oxalylglycine | | Descriptor: | Alpha-ketoglutarate-dependent 2,4-dichlorophenoxyacetate dioxygenase, MANGANESE (II) ION, N-OXALYLGLYCINE, ... | | Authors: | Chekan, J.R, Nair, S.K. | | Deposit date: | 2019-06-02 | | Release date: | 2019-06-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Molecular basis for enantioselective herbicide degradation imparted by aryloxyalkanoate dioxygenases in transgenic plants.
Proc.Natl.Acad.Sci.USA, 116, 2019
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4G47
 | | Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol | | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)phenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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8TXR
 | | E. coli ExoVII(H238A) | | Descriptor: | Exodeoxyribonuclease 7 large subunit, Exodeoxyribonuclease 7 small subunit | | Authors: | Liu, C, Berger, J.M. | | Deposit date: | 2023-08-24 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of Escherichia coli exonuclease VII.
Proc.Natl.Acad.Sci.USA, 121, 2024
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5NTJ
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4PTM
 | | Crystal Structure of Chitinase D from Serratia proteamaculans in complex with N-acetyl glucosamine, a hydrolyzed product of hexasaccharide at 1.7 Angstrom resolution | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, GLYCEROL, ... | | Authors: | Kushwaha, G.S, Madhuprakash, J, Singh, A, Bhushan, A, Sinha, M, Kaur, P, Sharma, S, Podile, A.R, Singh, T.P. | | Deposit date: | 2014-03-11 | | Release date: | 2014-04-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal Structure of Chitinase D from Serratia proteamaculans in complex with N-acetyl glucosamine, a hydrolyzed product of hexasaccharide at 1.7 Angstrom resolution
To be Published
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5O6Q
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5ARM
 | | APO-CSP3 (COPPER STORAGE PROTEIN 3) FROM METHYLOSINUS | | Descriptor: | CSP3 | | Authors: | Vita, N, Landolfi, G, Basle, A, Platsaki, S, Waldron, K, Dennison, C. | | Deposit date: | 2015-09-25 | | Release date: | 2016-10-12 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.194 Å) | | Cite: | Novel Cytosolic Copper Storage Proteins
To be Published
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3WKE
 | | Crystal structure of soluble epoxide hydrolase in complex with t-AUCB | | Descriptor: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION, ... | | Authors: | Amano, Y, Yamaguchi, T, Tanabe, E. | | Deposit date: | 2013-10-18 | | Release date: | 2014-04-16 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structural insights into binding of inhibitors to soluble epoxide hydrolase gained by fragment screening and X-ray crystallography.
Bioorg.Med.Chem., 22, 2014
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4P6R
 | | Crystal Structure of tyrosinase from Bacillus megaterium with tyrosine in the active site | | Descriptor: | TYROSINE, Tyrosinase, ZINC ION | | Authors: | Goldfeder, M, Kanteev, M, Adir, N, Fishman, A. | | Deposit date: | 2014-03-25 | | Release date: | 2014-07-30 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Determination of tyrosinase substrate-binding modes reveals mechanistic differences between type-3 copper proteins.
Nat Commun, 5, 2014
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4G45
 | | Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | | Descriptor: | 2-methylquinolin-6-amine, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | | Deposit date: | 2012-07-16 | | Release date: | 2012-09-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121
Angew.Chem.Int.Ed.Engl., 51, 2012
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4P75
 | | PheRS in complex with compound 4a | | Descriptor: | 3-(3-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole, Phenylalanine--tRNA ligase alpha subunit, Phenylalanine--tRNA ligase beta subunit | | Authors: | Ferguson, A.D. | | Deposit date: | 2014-03-25 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | The role of a novel auxiliary pocket in bacterial phenylalanyl-tRNA synthetase druggability.
J.Biol.Chem., 289, 2014
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4PUK
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 6-Amino-2-(methylamino)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one | | Descriptor: | 6-amino-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... | | Authors: | Neeb, M, Heine, A, Klebe, G. | | Deposit date: | 2014-03-13 | | Release date: | 2014-07-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
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