Structure of PDB 6e7t Chain D Binding Site BS01

Receptor Information

>6e7t Chain D (length=354) Species: 10116 (Rattus norvegicus)

PPSIGIAVILVGTSDEVAIKDHLSVVPRVELVAMNETDPKSIITRICDLM
SDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADKDE
SSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIRST
IENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEATY
IFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEWDYGL
PARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNRYL
INVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYY
VWPR

Ligand information

• Ligand ID: HYY
• InChI: InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
• InChIKey: GTHAOZQJYKITBT-SFHVURJKSA-N
• SMILES:
  CACTVS 3.385: CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
  CACTVS 3.385: CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
  OpenEye OEToolkits 2.0.6: CCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
  OpenEye OEToolkits 2.0.6: CCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
  ACDLabs 12.01: c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
• Formula: C21 H28 Cl2 N2 O4 S
• Name: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
• ChEMBL: CHEMBL524038
• ZINC: ZINC000034312228
• PDB chain: 6e7t Chain D Residue 507

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e7t Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
• Resolution: 2.31 Å
• Binding residue (original residue number in PDB): P78 Q110 I111 Y175 F176 M207 S208 E236
• Binding residue (residue number reindexed from 1): P39 Q71 I72 Y136 F137 M168 S169 E197
• Annotation score: 1

External links

• PDB: RCSB:6e7t, PDBe:6e7t, PDBj:6e7t
• PDBsum: 6e7t
• UniProt: Q00960|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)