Structure of PDB 6zpl Chain B Binding Site BS01

Receptor Information
>6zpl Chain B (length=530) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IEFVLTSVGYAVGLGNVWRFPYLCYRNGGGAFMFPYFIMLIFCGIPAFFM
ELSFGQFASQGCLGVWRISPMFKGVGYGMMVVSTYIGIYYNVVICIAFYY
FFSSMTHVLPWAYCNNPWNTHDCAGVLDHSLQRTSPSEEYWRLYVLKLSD
DIGNFGEVRLPLLGCLGVAWLVVFLCLIRGVVYFTATFPYVVLTILFVRG
VTLEGAFDGIMYYLTPQWDKILEAKVWGDAASQAFYSLGCAWGGLITMAS
YNKFHNNCYRDSVIISITNCATSVYAGFVIFSILGFMANHLGVDVSRVAD
HGPGLAFVAYPEALTLLPISPLWSLLFFFMLILLGLGTQFCLLETLVTAI
VDEVGNEWILQKKTYVTLGVAVAGFLLGIPLTSQAGIYWLLLMDNYAASF
SLVVISCIMCVAIMYIYGHRNYFQDIQMMLGFPPPLFFQICWRFVSPAII
FFILVFTVIQYQPITYNHYQYPGWAVAIGFLMALSSVLCIPLYAMFRLAR
TDGDTLLQRLKNATKPSRDWGPALLEHRTG
Ligand information
Ligand IDQET
InChIInChI=1S/C24H23F6NO6S/c1-38(33,34)17-2-3-20(36-13-23(26,27)24(28,29)30)18(10-17)22(32)31-11-14-8-19(25)21(9-15(14)12-31)37-16-4-6-35-7-5-16/h2-3,8-10,16H,4-7,11-13H2,1H3
InChIKeyFARKUFWPLXRSDR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1ccc(OCC(F)(F)C(F)(F)F)c(c1)C(=O)N2Cc3cc(F)c(OC4CCOCC4)cc3C2
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1ccc(c(c1)C(=O)N2Cc3cc(c(cc3C2)F)OC4CCOCC4)OCC(C(F)(F)F)(F)F
FormulaC24 H23 F6 N O6 S
Name[5-fluoranyl-6-(oxan-4-yloxy)-1,3-dihydroisoindol-2-yl]-[5-methylsulfonyl-2-[2,2,3,3,3-pentakis(fluoranyl)propoxy]phenyl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6zpl Chain B Residue 701 [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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PDB6zpl Structural insights into the inhibition of glycine reuptake.
Resolution3.945 Å
Binding residue
(original residue number in PDB)		Y116 V118 G119 G121 S371 W376 G378 M382 I399 T472 C475
Binding residue
(residue number reindexed from 1)		Y10 V12 G13 G15 S237 W242 G244 M248 I265 T338 C341
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6zpl, PDBe:6zpl, PDBj:6zpl
PDBsum6zpl
PubMed33658720
UniProtP48067|SC6A9_HUMAN Sodium- and chloride-dependent glycine transporter 1 (Gene Name=SLC6A9)

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