3OHT
 
 | | Crystal Structure of Salmo Salar p38alpha | | Descriptor: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION, p38a | | Authors: | Rothweiler, U, Johnson, K, Engh, R.A. | | Deposit date: | 2010-08-18 | | Release date: | 2011-06-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | p38alpha MAP kinase dimers with swapped activation segments and a novel catalytic loop conformation
J.Mol.Biol., 411, 2011
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8PL8
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 9. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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1REQ
 | | METHYLMALONYL-COA MUTASE | | Descriptor: | COBALAMIN, DESULFO-COENZYME A, GLYCEROL, ... | | Authors: | Evans, P.R, Mancia, F. | | Deposit date: | 1996-01-19 | | Release date: | 1997-01-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | How coenzyme B12 radicals are generated: the crystal structure of methylmalonyl-coenzyme A mutase at 2 A resolution.
Structure, 4, 1996
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8PLG
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 17. | | Descriptor: | 2-(4-ethoxyphenyl)ethanoic acid, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLE
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 15. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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5D43
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8PLS
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 29. | | Descriptor: | 1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8OVB
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5V0B
 | | Crystal structure of human exonuclease 1 Exo1 (WT) in complex with 5' recessed-end DNA (rIX) | | Descriptor: | DNA (5'-D(*CP*GP*CP*TP*AP*GP*TP*CP*GP*AP*CP*AP*T)-3'), DNA (5'-D(P*CP*GP*AP*CP*TP*AP*GP*CP*G)-3'), Exonuclease 1, ... | | Authors: | Shi, Y, Beese, L.S. | | Deposit date: | 2017-02-28 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | Interplay of catalysis, fidelity, threading, and processivity in the exo- and endonucleolytic reactions of human exonuclease I.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8PL0
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 1. | | Descriptor: | 2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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6D13
 | | Crystal structure of E.coli RppH-DapF complex | | Descriptor: | CHLORIDE ION, Diaminopimelate epimerase, IODIDE ION, ... | | Authors: | Gao, A, Serganov, A. | | Deposit date: | 2018-04-11 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.06 Å) | | Cite: | Structural and kinetic insights into stimulation of RppH-dependent RNA degradation by the metabolic enzyme DapF.
Nucleic Acids Res., 46, 2018
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5V88
 | | Structure of DCN1 bound to NAcM-COV | | Descriptor: | Lysozyme,DCN1-like protein 1, N-{2-[({1-[(2R)-pentan-2-yl]piperidin-4-yl}{[3-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]phenyl}propanamide | | Authors: | Guy, R.K, Schulman, B.A, Scott, D.C, Hammill, J.T. | | Deposit date: | 2017-03-21 | | Release date: | 2017-05-24 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.601 Å) | | Cite: | Blocking an N-terminal acetylation-dependent protein interaction inhibits an E3 ligase.
Nat. Chem. Biol., 13, 2017
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8PLK
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 21. | | Descriptor: | 1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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5D9C
 | | Luciferin-regenerating enzyme solved by SIRAS using XFEL (refined against Hg derivative data) | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Luciferin regenerating enzyme, MAGNESIUM ION, ... | | Authors: | Yamashita, K, Pan, D, Okuda, T, Murai, T, Kodan, A, Yamaguchi, T, Gomi, K, Kajiyama, N, Kato, H, Ago, H, Yamamoto, M, Nakatsu, T. | | Deposit date: | 2015-08-18 | | Release date: | 2015-09-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An isomorphous replacement method for efficient de novo phasing for serial femtosecond crystallography.
Sci Rep, 5, 2015
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6D23
 | | GLUCOSE-6-P DEHYDROGENASE (APO FORM) FROM TRYPANOSOMA CRUZI | | Descriptor: | CHLORIDE ION, GLYCEROL, Glucose-6-phosphate 1-dehydrogenase, ... | | Authors: | Botti, H, Ortiz, C, Comini, M.A, Larrieux, N, Buschiazzo, A. | | Deposit date: | 2018-04-12 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Glucose-6-Phosphate Dehydrogenase from the Human Pathogen Trypanosoma cruzi Evolved Unique Structural Features to Support Efficient Product Formation.
J.Mol.Biol., 431, 2019
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8PL5
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 6. | | Descriptor: | 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PLI
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 19. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-(4-methoxyphenyl)glycinamide, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8EZB
 | | NHEJ Long-range complex with ATP | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | Authors: | Chen, S, He, Y. | | Deposit date: | 2022-10-31 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (8.9 Å) | | Cite: | Cryo-EM visualization of DNA-PKcs structural intermediates in NHEJ.
Sci Adv, 9, 2023
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6CXS
 | | Crystal Structure of Clostridium perfringens beta-glucuronidase bound with a novel, potent inhibitor 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine | | Descriptor: | 4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine, Beta-glucuronidase, Maltose/maltodextrin-binding periplasmic protein | | Authors: | Wallace, B.D, Redinbo, M.R. | | Deposit date: | 2018-04-04 | | Release date: | 2019-04-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Targeted inhibition of gut bacterial beta-glucuronidase activity enhances anticancer drug efficacy.
Proc.Natl.Acad.Sci.USA, 2020
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8EZA
 | | NHEJ Long-range complex with PAXX | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, DNA (30-MER), DNA (31-MER), ... | | Authors: | Chen, S, He, Y. | | Deposit date: | 2022-10-31 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (4.39 Å) | | Cite: | Cryo-EM visualization of DNA-PKcs structural intermediates in NHEJ.
Sci Adv, 9, 2023
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8PL2
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 3. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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4JXT
 | | CID of human RPRD1A in complex with a phosphorylated peptide from RPB1-CTD | | Descriptor: | DNA-directed RNA polymerase II subunit RPB1, Regulation of nuclear pre-mRNA domain-containing protein 1A, UNKNOWN ATOM OR ION | | Authors: | Ni, Z, Xu, C, Tempel, W, El Bakkouri, M, Loppnau, P, Guo, X, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Min, J, Greenblatt, J.F, Structural Genomics Consortium (SGC) | | Deposit date: | 2013-03-28 | | Release date: | 2013-11-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | RPRD1A and RPRD1B are human RNA polymerase II C-terminal domain scaffolds for Ser5 dephosphorylation.
Nat.Struct.Mol.Biol., 21, 2014
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5NPC
 | | Crystal Structure of D412N nucleophile mutant cjAgd31B (alpha-transglucosylase from Glycoside Hydrolase Family 31) in complex with unreacted alpha Cyclophellitol Cyclosulfate probe ME647 | | Descriptor: | (3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol, 1,2-ETHANEDIOL, OXALATE ION, ... | | Authors: | Wu, L, Davies, G.J. | | Deposit date: | 2017-04-16 | | Release date: | 2017-08-09 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | 1,6-Cyclophellitol Cyclosulfates: A New Class of Irreversible Glycosidase Inhibitor.
ACS Cent Sci, 3, 2017
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8PLF
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 16. | | Descriptor: | 5-methoxy-1,3-benzothiazol-2-amine, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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8PL4
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 5. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, ~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine | | Authors: | Ribeiro, L, Montoya, B.O, Moreira-Filho, J.T, Bowyer, S, Verma, A, Neves, B.J, Owens, R.J, Andrade, C.H, Silva-Jr, F.P, Furnham, N. | | Deposit date: | 2023-06-27 | | Release date: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Fragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Sci Rep, 14, 2024
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