Structure of PDB 7ebw Chain C Binding Site BS01

Receptor Information
>7ebw Chain C (length=216) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDFVKLN
PLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARVHNRL
CFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLTNSKF
VACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPYYQQA
NQVGVDKLKERLHAVM
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 C Residue 301 [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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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 N106 F110
Binding residue
(residue number reindexed from 1)		S10 P12 L36 H41 H53 A54 V55 D67 S68 H69 N104 F108
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links