Structure of PDB 9f7k Chain B Binding Site BS01

Receptor Information
>9f7k Chain B (length=220) Species: 663279 (Drosophila melanogaster American nodavirus (ANV) SW-2009a) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIVLYGTDLSPCVRTVKLTLKVLNLDYEYKEVNLQAGEHLSEEYVKKNP
QHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLF
FDASVIYASIANVSRPFWINGVTEVPQEKLDAVHQGLKLLETFLGNSPYL
AGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEIN
EAPAQSYVAFLRSKWTKLGD
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 chain9f7k Chain B 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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PDB9f7k Structural and Thermodynamic Insights into Dimerization Interfaces of Drosophila Glutathione Transferases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C16 H43 H55 T56 V57 D69 S70 H71 Y110 R118
Binding residue
(residue number reindexed from 1)		C13 H40 H52 T53 V54 D66 S67 H68 Y107 R115
Annotation score4
External links