Structure of PDB 7ebw Chain A Binding Site BS01

Receptor Information
>7ebw Chain A (length=219) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMSKPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDFV
KLNPLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARVH
NRLCFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLTN
SKFVACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPYY
QQANQVGVDKLKERLHAVM
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 chain7ebw Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7ebw Molecular action of larvicidal flavonoids on ecdysteroidogenic glutathione S-transferase Noppera-bo in Aedes aegypti.
Resolution1.94 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)		S13 P15 L39 H44 H56 A57 V58 D70 S71 H72 F111
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links