Structure of PDB 9f7k Chain A Binding Site BS02
Receptor Information
>9f7k Chain A (length=222) Species:
663279
(Drosophila melanogaster American nodavirus (ANV) SW-2009a) [
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SSSGIVLYGTDLSPCVRTVKLTLKVLNLDYEYKEVNLQAGEHLSEEYVKK
NPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQR
LFFDASVIYASIANVSRPFWINGVTEVPQEKLDAVHQGLKLLETFLGNSP
YLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKE
INEAPAQSYVAFLRSKWTKLGD
Ligand information
Ligand ID
GS8
InChI
InChI=1S/C10H17N3O7S/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)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
InChIKey
PFXSQLOWBQWLCX-WDSKDSINSA-N
SMILES
Software
SMILES
CACTVS 3.385
N[C@@H](CCC(=O)N[C@@H](CSO)C(=O)NCC(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2
C(CC(=O)NC(CSO)C(=O)NCC(=O)O)C(C(=O)O)N
ACDLabs 12.01
O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CSO
OpenEye OEToolkits 1.9.2
C(CC(=O)N[C@@H](CSO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
CACTVS 3.385
N[CH](CCC(=O)N[CH](CSO)C(=O)NCC(O)=O)C(O)=O
Formula
C10 H17 N3 O7 S
Name
S-Hydroxy-Glutathione
ChEMBL
DrugBank
ZINC
ZINC000219973738
PDB chain
9f7k Chain A Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
9f7k
Structural and Thermodynamic Insights into Dimerization Interfaces of Drosophila Glutathione Transferases.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
S14 C16 H43 H55 T56 V57 D69 S70 Y110
Binding residue
(residue number reindexed from 1)
S13 C15 H42 H54 T55 V56 D68 S69 Y109
Annotation score
4
External links
PDB
RCSB:9f7k
,
PDBe:9f7k
,
PDBj:9f7k
PDBsum
9f7k
PubMed
39062472
UniProt
Q7KK90
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