Structure of PDB 1fec Chain B Binding Site BS01

Receptor Information
>1fec Chain B (length=485) Species: 5656 (Crithidia fasciculata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAYDLVVIGAGSGGLEAGWNAASLHKKRVAVIDLQKHHGPPHYAALGGTC
VNVGCVPKKLMVTGANYMDTIRESAGFGWELDRESVRPNWKALIAAKNKA
VSGINDSYEGMFADTEGLTFHQGFGALQDNHTVLVRESADPNSAVLETLD
TEYILLATGSWPQHLGIEGDDLCITSNEAFYLDEAPKRALCVGGGYISIE
FAGIFNAYKARGGQVDLAYRGDMILRGFDSELRKQLTEQLRANGINVRTH
ENPAKVTKNADGTRHVVFESGAEADYDVVMLAIGRVPRSQTLQLEKAGVE
VAKNGAIKVDAYSKTNVDNIYAIGDVTDRVMLTPVAINEGAAFVDTVFAN
KPRATDHTKVACAVFSIPPMGVCGYVEEDAAKKYDQVAVYESSFTPLMHN
ISGSTYKKFMVRIVTNHADGEVLGVHMLGDSSPEIIQSVAICLKMGAKIS
DFYNTIGVHPTSAEELCSMRTPAYFYEKGKRVEKI
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1fec Chain B Residue 499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1fec X-Ray Structure of Trypanothione Reductase from Crithidia Fasciculata at 2.4-A Resolution
Resolution1.7 Å
Binding residue
(original residue number in PDB)		I9 G10 G12 S13 G14 I33 D34 G49 T50 C51 G55 C56 K59 G126 T159 G160 Y197 I198 R286 R289 G325 D326 M332 L333 T334
Binding residue
(residue number reindexed from 1)		I8 G9 G11 S12 G13 I32 D33 G48 T49 C50 G54 C55 K58 G125 T158 G159 Y196 I197 R285 R288 G324 D325 M331 L332 T333
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S13 L47 C51 C56 K59 R84 E85 Y197 E201 I338 G458 H460 E465 E484 K485
Catalytic site (residue number reindexed from 1) S12 L46 C50 C55 K58 R83 E84 Y196 E200 I337 G457 H459 E464 E483 K484
Enzyme Commision number 1.8.1.12: trypanothione-disulfide reductase.
Gene Ontology
Molecular Function
GO:0004362 glutathione-disulfide reductase (NADPH) activity
GO:0015036 disulfide oxidoreductase activity
GO:0015042 trypanothione-disulfide reductase (NADPH) activity
GO:0016491 oxidoreductase activity
GO:0016668 oxidoreductase activity, acting on a sulfur group of donors, NAD(P) as acceptor
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0034599 cellular response to oxidative stress
GO:0045454 cell redox homeostasis
GO:0098869 cellular oxidant detoxification
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1fec, PDBe:1fec, PDBj:1fec
PDBsum1fec
PubMed
UniProtP39040|TYTR_CRIFA Trypanothione reductase (Gene Name=TPR)

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