Structure of PDB 7ebu Chain D Binding Site BS01

Receptor Information
>7ebu Chain D (length=219) Species: 7159 (Aedes aegypti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMMSKPVLYYDDISPPVRGVLLTVAALGIKDQVELKLVRLFEREHLLEDF
VKLNPLHAVPVLKHDDLVLTDSHAIIMYLCDIFGQDGDFSLKDPKQRARV
HNRLCFNNAVLFQRESIVMRGLINRSIVTLEDHHLKPVQEAYDCLEVYLT
NSKFVACDQLTVADFPIVACMSTVGMVCPLSTSRWPKTAAWFETMKQLPY
YQQANQVGVDKLKERLHAV
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 D 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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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 N106 F110
Binding residue
(residue number reindexed from 1)		S14 P16 L40 H45 H57 A58 V59 D71 S72 H73 N108 F112
Annotation score4
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
External links