Structure of PDB 1typ Chain A Binding Site BS02

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 IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1typ Chain A Residue 494 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G196 G197 Y198 Y221 R222 R228 I285 M333 C364
Binding residue
(residue number reindexed from 1)		G196 G197 Y198 Y221 R222 R228 I285 M333 C364
Annotation score4
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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