Structure of PDB 1aog Chain A Binding Site BS01

Receptor Information
>1aog Chain A (length=485) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKIFDLVVIGAGSGGLEAAWNAATLYKKRVAVIDVQMVHGPPFFSALGGT
CVNVGCVPKKLMVTGAQYMEHLRESAGFGWEFDRTTLRAEWKNLIAVKDE
AVLNINKSYDEMFRDTEGLEFFLGWGSLESKNVVNVRESADPASAVKERL
ETEHILLASGSWPHMPNIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISV
EFAGIFNAYKPKDGQVTLCYRGEMILRGFDHTLREELTKQLTANGIQILT
KENPAKVELNADGSKSVTFESGKKMDFDLVMMAIGRSPRTKDLQLQNAGV
MIKNGGVQVDEYSRTNVSNIYAIGDVTNRVMLTPVAINEAAALVDTVFGT
TPRKTDHTRVASAVFSIPPIGTCGLIEEVASKRYEVVAVYLSSFTPLMHK
VSGSKYKTFVAKIITNHSDGTVLGVHLLGDNAPEIIQGIGICLKLNAKIS
DFYNTIGVHPTSAEELCSMRTPSYYYVKGEKMEKP
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 chain1aog Chain A Residue 492 [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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PDB1aog The crystal structure of trypanothione reductase from the human pathogen Trypanosoma cruzi at 2.3 A resolution.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I11 G12 G14 S15 D36 V37 S47 A48 G51 T52 C53 G57 C58 K61 W127 G128 S161 G162 F199 R288 R291 G326 D327 M333 L334 T335
Binding residue
(residue number reindexed from 1)		I9 G10 G12 S13 D34 V35 S45 A46 G49 T50 C51 G55 C56 K59 W125 G126 S159 G160 F197 R286 R289 G324 D325 M331 L332 T333
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S15 L49 C53 C58 K61 R86 T87 F199 E203 I339 G459 H461 E466 E485 K486
Catalytic site (residue number reindexed from 1) S13 L47 C51 C56 K59 R84 T85 F197 E201 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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1aog, PDBe:1aog, PDBj:1aog
PDBsum1aog
PubMed8771196
UniProtP28593|TYTR_TRYCR Trypanothione reductase (Gene Name=TPR)

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