3OHT
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![BU of 3oht by Molmil](/molmil-images/mine/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
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![BU of 8pl8 by Molmil](/molmil-images/mine/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
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![BU of 1req by Molmil](/molmil-images/mine/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
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![BU of 8plg by Molmil](/molmil-images/mine/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
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![BU of 8ple by Molmil](/molmil-images/mine/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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![BU of 5d43 by Molmil](/molmil-images/mine/5d43) | |
8PLS
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![BU of 8pls by Molmil](/molmil-images/mine/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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![BU of 8ovb by Molmil](/molmil-images/mine/8ovb) | |
5V0B
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![BU of 5v0b by Molmil](/molmil-images/mine/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
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![BU of 8pl0 by Molmil](/molmil-images/mine/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
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![BU of 6d13 by Molmil](/molmil-images/mine/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
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![BU of 5v88 by Molmil](/molmil-images/mine/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
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![BU of 8plk by Molmil](/molmil-images/mine/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
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![BU of 5d9c by Molmil](/molmil-images/mine/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
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![BU of 6d23 by Molmil](/molmil-images/mine/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
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![BU of 8pl5 by Molmil](/molmil-images/mine/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
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![BU of 8pli by Molmil](/molmil-images/mine/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
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![BU of 8ezb by Molmil](/molmil-images/mine/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
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![BU of 6cxs by Molmil](/molmil-images/mine/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
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![BU of 8eza by Molmil](/molmil-images/mine/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
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![BU of 8pl2 by Molmil](/molmil-images/mine/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
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![BU of 4jxt by Molmil](/molmil-images/mine/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
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![BU of 5npc by Molmil](/molmil-images/mine/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
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![BU of 8plf by Molmil](/molmil-images/mine/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
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![BU of 8pl4 by Molmil](/molmil-images/mine/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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