Structure of PDB 8g18 Chain A Binding Site BS01

Receptor Information
>8g18 Chain A (length=359) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPALTPTPISYTAGFYRIPVIGLTTRMS
IYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRAA
QKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDD
ATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNE
SAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMS
SKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDR
KIIWPGGET
Ligand information
Ligand IDYGW
InChIInChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3
InChIKeyDOZAIKQGJALOLT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c3ccc(c(c3)F)F
ACDLabs 12.01O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
CACTVS 3.385C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1
FormulaC20 H23 F2 N3 O4 S
NameN-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain8g18 Chain B Residue 503 [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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PDB8g18 Novel GluN2B-Selective NMDA Receptor Negative Allosteric Modulator Possesses Intrinsic Analgesic Properties and Enhances Analgesia of Morphine in a Rodent Tail Flick Pain Model.
Resolution2.85 Å
Binding residue
(original residue number in PDB)		Y109 S132 I133 L135
Binding residue
(residue number reindexed from 1)		Y83 S106 I107 L109
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004930 G protein-coupled receptor activity
Biological Process
GO:0007186 G protein-coupled receptor signaling pathway
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8g18, PDBe:8g18, PDBj:8g18
PDBsum8g18
PubMed36779874
UniProtA0A8J0TPH2

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