Structure of PDB 7bib Chain A Binding Site BS02

Receptor Information
>7bib Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLM
FQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIAD
LGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGN
KLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPG
SPRKPPMDEKSL
Ligand information
Ligand IDTZ8
InChIInChI=1S/C17H30N4O6S2/c1-2-3-4-5-8-19-17(28)29-10-12(15(25)20-9-14(23)24)21-13(22)7-6-11(18)16(26)27/h11-12H,2-10,18H2,1H3,(H,19,28)(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t11-,12+/m1/s1
InChIKeyXOLGYJMCQDFBBU-NEPJUHHUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
CACTVS 3.385CCCCCCNC(=S)SC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O
CACTVS 3.385CCCCCCNC(=S)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
OpenEye OEToolkits 2.0.7CCCCCCNC(=S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
FormulaC17 H30 N4 O6 S2
Name(2~{R})-2-azanyl-5-[[(2~{R})-3-(hexylcarbamothioylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
ChEMBL
DrugBank
ZINC
PDB chain7bib Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7bib Role of human salivary enzymes in bitter taste perception.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		D101 R131
Binding residue
(residue number reindexed from 1)		D100 R130
Annotation score2
Enzymatic activity
Enzyme Commision number 1.11.1.-
2.5.1.18: glutathione transferase.
5.3.3.-
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0004601 peroxidase activity
GO:0004602 glutathione peroxidase activity
GO:0004769 steroid delta-isomerase activity
GO:0005504 fatty acid binding
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016853 isomerase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006693 prostaglandin metabolic process
GO:0006749 glutathione metabolic process
GO:0006805 xenobiotic metabolic process
GO:0030855 epithelial cell differentiation
GO:0043651 linoleic acid metabolic process
GO:0098869 cellular oxidant detoxification
GO:1901687 glutathione derivative biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7bib, PDBe:7bib, PDBj:7bib
PDBsum7bib
PubMed35344726
UniProtP08263|GSTA1_HUMAN Glutathione S-transferase A1 (Gene Name=GSTA1)

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