Structure of PDB 6e7x Chain A Binding Site BS01

Receptor Information

>6e7x Chain A (length=358) Species: 8355 (Xenopus laevis)

DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRM
SIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRA
AQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASED
DATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKN
ESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLM
SSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQND
RKIIWPGG

Ligand information

• Ligand ID: T97
• InChI: InChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/t19-/m0/s1
• InChIKey: ZAAZVMJLSXMDHB-IBGZPJMESA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
  ACDLabs 12.01: c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C
  CACTVS 3.385: CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
  CACTVS 3.385: CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
  OpenEye OEToolkits 2.0.6: CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
• Formula: C22 H30 Cl2 N2 O4 S
• Name: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
• ChEMBL: CHEMBL494105
• ZINC: ZINC000040431361
• PDB chain: 6e7x Chain B Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6e7x Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
• Resolution: 2.58 Å
• Binding residue (original residue number in PDB): Y109 F113 S132 I133 L135
• Binding residue (residue number reindexed from 1): Y84 F88 S107 I108 L110
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=6.76,Kd=175nM

External links

• PDB: RCSB:6e7x, PDBe:6e7x, PDBj:6e7x
• PDBsum: 6e7x
• UniProt: A0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)