Structure of PDB 1typ Chain A Binding Site BS01

Receptor Information
>1typ Chain A (length=487) Species: 5656 (Crithidia fasciculata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSRAYDLVVIGAGSGGLEAGWNAASLHKKRVAVIDLQKHHGPPHYAALGG
TCVNVGCVPKKLMVTGANYMDTIRESAGFGWELDRESVRPNWKALIAAKN
KAVSGINDSYEGMFADTEGLTFHQGWGALQDNHTVLVRESADPNSAVLET
LDTEYILLATGSWPQHLGIEGDDLCITSNEAFYLDEAPKRALCVGGGYIS
IEFAGIFNAYKARGGQVDLAYRGDMILRGFDSELRKQLTEQLRANGINVR
THENPAKVTKNADGTRHVVFESGAEADYDVVMLAIGRVPRSQTLQLDKAG
VEVAKNGAIKVDAYSKTNVDNIYAIGDVTDRVMLTPVAINEGAAFVDTVF
ANKPRATDHTKVACAVFSIPPMGVCGYVEEDAAKKYDQVAVYESSFTPLM
HNISGSTYKKFMVRIVTNHADGEVLGVHMLGDSSPEIIQSVAICLKMGAK
ISDFYNTIGVHPTSAEELCSMRTPAYFYQKGKRVEKI
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 chain1typ Chain A Residue 493 [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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PDB1typ Substrate interactions between trypanothione reductase and N1-glutathionylspermidine disulphide at 0.28-nm resolution.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I10 G11 G13 S14 D35 A46 G50 T51 C52 G56 C57 K60 G127 T160 G161 Y198 I199 R287 R290 G326 D327 L334 T335
Binding residue
(residue number reindexed from 1)		I10 G11 G13 S14 D35 A46 G50 T51 C52 G56 C57 K60 G127 T160 G161 Y198 I199 R287 R290 G326 D327 L334 T335
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S14 L48 C52 C57 K60 R85 E86 Y198 E202 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) S14 L48 C52 C57 K60 R85 E86 Y198 E202 I339 G459 H461 E466 E485 K486
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:1typ, PDBe:1typ, PDBj:1typ
PDBsum1typ
PubMed8477734
UniProtP39040|TYTR_CRIFA Trypanothione reductase (Gene Name=TPR)

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