Structure of PDB 7bib Chain A Binding Site BS01

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 A 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)		Y9 R45 Q54 V55 Q67 T68 V111
Binding residue
(residue number reindexed from 1)		Y8 R44 Q53 V54 Q66 T67 V110
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
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Biological Process
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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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