Structure of PDB 7ebu Chain A Binding Site BS01

Receptor Information
>7ebu Chain A (length=218) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSKPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDFVK
LNPLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARVHN
RLCFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLTNS
KFVACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPYYQ
QANQVGVDKLKERLHAVM
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 chain7ebu Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ebu Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		S12 P14 L38 H43 H55 A56 V57 D69 S70 H71 F110
Binding residue
(residue number reindexed from 1)		S12 P14 L38 H43 H55 A56 V57 D69 S70 H71 F110
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links