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Structure paper

TitleFragment library screening by X-ray crystallography and binding site analysis on thioredoxin glutathione reductase of Schistosoma mansoni.
Journal, issue, pagesSci Rep, Vol. 14, Page 1582-1582, Year 2024
Publish dateJun 12, 2023 (structure data deposition date)
Authorsde Souza Neto, L.R. / Montoya, B.O. / Brandao-Neto, J. / Verma, A. / Bowyer, S. / Moreira-Filho, J.T. / Dantas, R.F. / Neves, B.J. / Andrade, C.H. / von Delft, F. ...de Souza Neto, L.R. / Montoya, B.O. / Brandao-Neto, J. / Verma, A. / Bowyer, S. / Moreira-Filho, J.T. / Dantas, R.F. / Neves, B.J. / Andrade, C.H. / von Delft, F. / Owens, R.J. / Furnham, N. / Silva-Jr, F.P.
External linksSci Rep / PubMed:38238498
MethodsX-ray diffraction
Resolution1.25 - 2.8 Å
Structure data

PDB-8pdd:
Thioredoxin glutathione reductase of Schistosoma mansoni at 1.25A resolution.
Method: X-RAY DIFFRACTION / Resolution: 1.25 Å

PDB-8pl0:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 1.
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-8pl1:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 2.
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-8pl2:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 3.
Method: X-RAY DIFFRACTION / Resolution: 1.88 Å

PDB-8pl3:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 4.
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-8pl4:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 5.
Method: X-RAY DIFFRACTION / Resolution: 1.97 Å

PDB-8pl5:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 6.
Method: X-RAY DIFFRACTION / Resolution: 2.15 Å

PDB-8pl6:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 7.
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-8pl7:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 8.
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-8pl8:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 9.
Method: X-RAY DIFFRACTION / Resolution: 2.35 Å

PDB-8pl9:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 10.
Method: X-RAY DIFFRACTION / Resolution: 1.98 Å

PDB-8pla:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 11.
Method: X-RAY DIFFRACTION / Resolution: 1.66 Å

PDB-8plb:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 12.
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-8plc:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 13.
Method: X-RAY DIFFRACTION / Resolution: 2.34 Å

PDB-8pld:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 14.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-8ple:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 15.
Method: X-RAY DIFFRACTION / Resolution: 1.94 Å

PDB-8plf:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 16.
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8plg:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 17.
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-8plh:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 18.
Method: X-RAY DIFFRACTION / Resolution: 1.62 Å

PDB-8pli:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 19.
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-8plj:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 20.
Method: X-RAY DIFFRACTION / Resolution: 2.18 Å

PDB-8plk:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 21.
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-8pll:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 22.
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-8plm:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 23.
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-8pln:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 24.
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-8plo:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 25.
Method: X-RAY DIFFRACTION / Resolution: 1.74 Å

PDB-8plp:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 26.
Method: X-RAY DIFFRACTION / Resolution: 2.28 Å

PDB-8plq:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 27.
Method: X-RAY DIFFRACTION / Resolution: 2.29 Å

PDB-8plr:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 28.
Method: X-RAY DIFFRACTION / Resolution: 2.72 Å

PDB-8pls:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 29.
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-8plt:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 30.
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-8plu:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 31.
Method: X-RAY DIFFRACTION / Resolution: 2.04 Å

PDB-8plv:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 32.
Method: X-RAY DIFFRACTION / Resolution: 2.46 Å

PDB-8plw:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 33.
Method: X-RAY DIFFRACTION / Resolution: 1.78 Å

PDB-8plx:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 34.
Method: X-RAY DIFFRACTION / Resolution: 1.77 Å

PDB-8ply:
Thioredoxin glutathione reductase of Schistosoma mansoni fragment screen hit 35.
Method: X-RAY DIFFRACTION / Resolution: 2.43 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-MG:
Unknown entry

ChemComp-GOL:
GLYCEROL

ChemComp-HOH:
WATER

ChemComp-I8G:
2-(4-fluorophenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

ChemComp-UVS:
5-(methoxymethyl)-1,3,4-thiadiazol-2-amine

ChemComp-ZMT:
~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide

ChemComp-ZMI:
~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide

ChemComp-ZMC:
~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine

ChemComp-ZM8:
1-[4-(cyclopropylamino)piperidin-1-yl]ethanone

ChemComp-ZLX:
methyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate

ChemComp-ZLT:
~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide

ChemComp-ZLO:
~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide

ChemComp-O3D:
4-[(furan-2-yl)methyl]-1lambda~6~,4-thiazinane-1,1-dione

ChemComp-ZLI:
~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide

ChemComp-VWY:
N-ethyl-4-[(methylsulfonyl)amino]benzamide

ChemComp-A7N:
(1~{R})-1-(4-ethoxyphenyl)ethanamine

ChemComp-T9Q:
N-Benzyl-2-methoxyacetamide

ChemComp-VZS:
N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea

ChemComp-NZ1:
5-methoxy-1,3-benzothiazol-2-amine

ChemComp-YI6:
2-(4-ethoxyphenyl)ethanoic acid

ChemComp-GVY:
4-(5-amino-1,3,4-thiadiazol-2-yl)phenol

ChemComp-WZY:
N-(4-methoxyphenyl)glycinamide

ChemComp-ZP8:
1-(2-cyanoethanoyl)piperidine-4-carboxamide

ChemComp-JO1:
1-methyl-N-[(thiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

ChemComp-AYV:
1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea

ChemComp-JJ7:
1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one

ChemComp-ZPI:
6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile

ChemComp-WLY:
2-(4-methylphenyl)-N-{[(2S)-oxolan-2-yl]methyl}acetamide

ChemComp-WO1:
(3R)-1-methylpiperidin-3-yl furan-2-carboxylate

ChemComp-TEK:
~{N}-(1-ethylbenzimidazol-2-yl)ethanamide

ChemComp-MJ4:
(2R)-1-{[(5-methylthiophen-2-yl)methyl]amino}propan-2-ol

ChemComp-B0M:
1~{H}-indol-6-yl-(4-methylpiperazin-1-yl)methanone

ChemComp-NVD:
N-{[4-(dimethylamino)phenyl]methyl}-4H-1,2,4-triazol-4-amine

ChemComp-ZPU:
4-propan-2-yl-~{N}-pyridin-2-yl-benzamide

ChemComp-UXG:
1-(diphenylmethyl)azetidin-3-ol

ChemComp-Q4L:
methyl 4-(4-fluorophenyl)piperazine-1-carboxylate

ChemComp-O1M:
4-(4-fluorophenyl)piperazine-1-carboxamide

ChemComp-JKG:
4-({[(thiophen-2-yl)methyl]amino}methyl)phenol

Source
  • schistosoma mansoni (invertebrata)
KeywordsFLAVOPROTEIN / Bi-functional / Oxidoreductase / Homodimer

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