Structure of PDB 6zjc Chain B Binding Site BS02

Receptor Information
>6zjc Chain B (length=220) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKPMLHYFNGRGRMEPIRWLLAAAGVEFEETFIDTPEDFEKLKNDGSLMF
QQVPMVEIDGMKLVQSRAILNYVAAKHNLYGKDIKERALIDMYIEGVADL
NEMILLLPITPPAEKDAKIMLIKDRTTNRYLPAFEKVLKSHGEDYLVGNR
LSRADIHLVELLYLVEELDPSLLTNFPLLKALKARISNLPTVKKFLQPGG
ARKPPGDEKSVEKSRKIFKF
Ligand information
Ligand IDQLT
InChIInChI=1S/3C2H5.BrH.Sn/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1
InChIKeyKQPIFPBKXYBDGV-UHFFFAOYSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[Sn](CC)(CC)Br
CACTVS 3.385CC[Sn](Br)(CC)CC
FormulaC6 H15 Br Sn
NameTriethyltin bromide;
bromanyl(triethyl)stannane
ChEMBL
DrugBank
ZINCZINC000170154663
PDB chain6zjc Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6zjc Structural and functional analysis of the inhibition of equine glutathione transferase A3-3 by organotin endocrine disrupting pollutants.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y9 F220 F222
Binding residue
(residue number reindexed from 1)		Y7 F218 F220
Annotation score1
Binding affinityMOAD: ic50=9.6uM
Enzymatic activity
Enzyme Commision number 2.5.1.18: glutathione transferase.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0016740 transferase activity

View graph for
Molecular Function
External links
PDB RCSB:6zjc, PDBe:6zjc, PDBj:6zjc
PDBsum6zjc
PubMed33162212
UniProtM9ZT87

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