Structure of PDB 8g18 Chain B Binding Site BS01

Receptor Information

>8g18 Chain B (length=363) Species: 10116 (Rattus norvegicus)

PPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSI
ITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSS
MIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQD
FVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLY
CTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVS
YDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQ
SNMLNRYLINVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKD
KSLQMKYYVWPRM

Ligand information

• Ligand ID: YGW
• InChI: InChI=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
• InChIKey: DOZAIKQGJALOLT-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c3ccc(c(c3)F)F
  ACDLabs 12.01: O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1
  CACTVS 3.385: C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1
• Formula: C20 H23 F2 N3 O4 S
• Name: N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide
• PDB chain: 8g18 Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8g18 Novel GluN2B-Selective NMDA Receptor Negative Allosteric Modulator Possesses Intrinsic Analgesic Properties and Enhances Analgesia of Morphine in a Rodent Tail Flick Pain Model.
• Resolution: 2.85 Å
• Binding residue (original residue number in PDB): P78 F114 Y175 F176 P177 M207 E236
• Binding residue (residue number reindexed from 1): P47 F83 Y144 F145 P146 M176 E205
• Annotation score: 1

External links

• PDB: RCSB:8g18, PDBe:8g18, PDBj:8g18
• PDBsum: 8g18
• PubMed: 36779874
• UniProt: Q00960|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)