Structure of PDB 6e7w Chain D Binding Site BS01

Receptor Information

>6e7w Chain D (length=363) Species: 10116 (Rattus norvegicus)

PPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSI
ITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSS
MIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQD
FVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLY
CTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVS
YDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQ
SNMLNRYLINVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKD
KSLQMKYYVWPRM

Ligand information

• Ligand ID: HXM
• InChI: InChI=1S/C21H28Cl2N2O4S/c1-15(2)25(11-10-16-4-9-20(22)21(23)12-16)13-18(26)14-29-19-7-5-17(6-8-19)24-30(3,27)28/h4-9,12,15,18,24,26H,10-11,13-14H2,1-3H3/t18-/m0/s1
• InChIKey: WOHKJBQMRNLVHV-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)N(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
  OpenEye OEToolkits 2.0.6: CC(C)N(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
  CACTVS 3.385: CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
  CACTVS 3.385: CC(C)N(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
  ACDLabs 12.01: C(C)(N(CC(COc1ccc(cc1)NS(C)(=O)=O)O)CCc2cc(c(cc2)Cl)Cl)C
• Formula: C21 H28 Cl2 N2 O4 S
• Name: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propan-2-yl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
• ChEMBL: CHEMBL524012
• ZINC: ZINC000040953446
• PDB chain: 6e7w Chain D Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e7w Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
• Resolution: 2.67 Å
• Binding residue (original residue number in PDB): Q110 I111 Y175 F176 P177 M207 S208 E236
• Binding residue (residue number reindexed from 1): Q79 I80 Y144 F145 P146 M176 S177 E205
• Annotation score: 1

External links

• PDB: RCSB:6e7w, PDBe:6e7w, PDBj:6e7w
• PDBsum: 6e7w
• UniProt: Q00960|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)