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Structure of PDB 6e7r Chain A Binding Site BS01

Receptor Information
>6e7r Chain A (length=358) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRM
SIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRA
AQKKLETLLEGGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASED
DATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKN
ESAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLM
SSKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQND
RKIIWPGG
Ligand information
Ligand IDHYS
InChIInChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyGEFDXUZHLNJUMR-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
CACTVS 3.385C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
CACTVS 3.385C[S](=O)(=O)Nc1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2)Cl)Cl)O
OpenEye OEToolkits 2.0.6CS(=O)(=O)Nc1ccc(cc1)OC[C@H](CNCCc2ccc(c(c2)Cl)Cl)O
FormulaC18 H22 Cl2 N2 O4 S
NameN-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
ChEMBLCHEMBL492438
DrugBank
ZINCZINC000038347206
PDB chain6e7r 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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PDB6e7r Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
Resolution2.1 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 score1
Binding affinityPDBbind-CN: -logKd/Ki=6.83,Kd=147nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6e7r, PDBe:6e7r, PDBj:6e7r
PDBsum6e7r
PubMed
UniProtA0A1L8F5J9|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

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