8PLN
 
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 24. | | Descriptor: | 6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile, 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 (2.8 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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8PLR
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 28. | | Descriptor: | (2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol, 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 (2.72 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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8PLW
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase, methyl 4-(4-fluorophenyl)piperazine-1-carboxylate | | 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 (1.78 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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8PLX
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 34. | | Descriptor: | 4-(4-fluorophenyl)piperazine-1-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 (1.77 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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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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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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8PLC
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 13. | | Descriptor: | (1~{R})-1-(4-ethoxyphenyl)ethanamine, 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 (2.34 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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8PLD
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 14. | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, N-Benzyl-2-methoxyacetamide, 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 (1.85 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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8PLM
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23. | | Descriptor: | 1-{4-[(2-methoxyethyl)amino]piperidin-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 (1.95 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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8PLV
 | | Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 32. | | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, 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 (2.46 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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8A1R
 | | cryo-EM structure of thioredoxin glutathione reductase in complex with a non-competitive inhibitor | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-[3-[[[(1~{R},2~{R},3~{R},5~{S})-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]methyl]indol-1-yl]oxane-3,4,5-triol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase | | Authors: | Ardini, M, Angelucci, F, Fata, F, Gabriele, F, Effantin, G, Ling, W, Williams, D.L, Petukhova, V.Z, Petukhov, P.A. | | Deposit date: | 2022-06-01 | | Release date: | 2023-06-14 | | Last modified: | 2023-07-05 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Non-covalent inhibitors of thioredoxin glutathione reductase with schistosomicidal activity in vivo.
Nat Commun, 14, 2023
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7PWE
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7DIS
 | | Structure of the PfGrx1 with platinum | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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7DIU
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7DIW
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7DIV
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7DIZ
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7DJ0
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7DIN
 | | Structure of PfGrx1 with cobalt | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, COBALT (II) ION, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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7DIL
 | | Structure of PfGrx1 with cesium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, CESIUM ION, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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7DIK
 | | Structure of PfGrx1 with barium | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, BARIUM ION, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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7DIT
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7DIR
 | | Structure of PfGrx1 with mercury | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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7DIP
 | | Structure of PfGrx1 with manganese | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Glutaredoxin, ... | | Authors: | Manickam, Y, Sharma, A. | | Deposit date: | 2020-11-19 | | Release date: | 2021-11-24 | | Method: | X-RAY DIFFRACTION (1.731 Å) | | Cite: | Interaction of metals with PfGrx1
To Be Published
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