Structure of PDB 5ft3 Chain B Binding Site BS01

Receptor Information
>5ft3 Chain B (length=221) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTKLILYTLHVSPPCRAVELCAKALGLELEQKTVNLLTKEHLTPEFMKMN
PQHTVPVLDDNGTIVCESHAIMIYLVSKYGKDDSLYSKELVKQAKLNAAL
HFESGVLFARLRFVCEPILFAGGSEIPADRAEYVQKAYQLLEDTLVDDYI
VGNSLTIADFSCVSSVSSIMGVIPMDKEKFPKIYGWLDRLKALPYYEAAN
GSGAEQVAQFVLSQKEKNAQK
Ligand information
Ligand IDGSH
InChIInChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
InChIKeyRWSXRVCMGQZWBV-WDSKDSINSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.370N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
CACTVS 3.370N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
FormulaC10 H17 N3 O6 S
NameGLUTATHIONE
ChEMBLCHEMBL1543
DrugBankDB00143
ZINCZINC000003830891
PDB chain5ft3 Chain B Residue 1222 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ft3 A Simple Test for the Determination of Ddt on Sprayed Surfaces
Resolution1.431 Å
Binding residue
(original residue number in PDB)		S12 P14 H41 H53 T54 V55 E67 S68 F108 R112
Binding residue
(residue number reindexed from 1)		S12 P14 H41 H53 T54 V55 E67 S68 F108 R112
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S12
Catalytic site (residue number reindexed from 1) S12
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity
Biological Process
GO:0006749 glutathione metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5ft3, PDBe:5ft3, PDBj:5ft3
PDBsum5ft3
PubMed
UniProtQ5PY77

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