Structure of PDB 1fea Chain C Binding Site BS01

Receptor Information
>1fea Chain C (length=487) Species: 5656 (Crithidia fasciculata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRAYDLVVIGAGSGGLEAGWNAASLHKKRVAVIDLQKHHGPPHYAALGGT
CVNVGCVPKKLMVTGANYMDTIRESAGFGWELDRESVRPNWKALIAAKNK
AVSGINDSYEGMFADTEGLTFHQGFGALQDNHTVLVRESADPNSAVLETL
DTEYILLATGSWPQHLGIEGDDLCITSNEAFYLDEAPKRALCVGGGYISI
EFAGIFNAYKARGGQVDLAYRGDMILRGFDSELRKQLTEQLRANGINVRT
HENPAKVTKNADGTRHVVFESGAEADYDVVMLAIGRVPRSQTLQLEKAGV
EVAKNGAIKVDAYSKTNVDNIYAIGDVTDRVMLTPVAINEGAAFVDTVFA
NKPRATDHTKVACAVFSIPPMGVCGYVEEDAAKKYDQVAVYESSFTPLMH
NISGSTYKKFMVRIVTNHADGEVLGVHMLGDSSPEIIQSVAICLKMGAKI
SDFYNTIGVHPTSAEELCSMRTPAYFYEKGKRVEKID
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 chain1fea Chain C Residue 499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1fea X-Ray Structure of Trypanothione Reductase from Crithidia Fasciculata at 2.4-A Resolution
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G12 S13 G14 D34 L35 A45 A46 G49 T50 C51 G55 C56 K59 G126 T159 Y197 I198 R286 R289 G325 D326 M332 L333 T334 A337
Binding residue
(residue number reindexed from 1)		G12 S13 G14 D34 L35 A45 A46 G49 T50 C51 G55 C56 K59 G126 T159 Y197 I198 R286 R289 G325 D326 M332 L333 T334 A337
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) S13 L47 C51 C56 K59 R84 E85 Y197 E201 I338 G458 H460 E465 E484 K485
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:1fea, PDBe:1fea, PDBj:1fea
PDBsum1fea
PubMed
UniProtP39040|TYTR_CRIFA Trypanothione reductase (Gene Name=TPR)

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