Structure of PDB 6e7s Chain A Binding Site BS01

Receptor Information

>6e7s 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 ID

HZ4

InChI

InChI=1S/C20H26Cl2N2O4S/c1-3-24(11-10-15-4-9-19(21)20(22)12-15)13-17(25)14-28-18-7-5-16(6-8-18)23-29(2,26)27/h4-9,12,17,23,25H,3,10-11,13-14H2,1-2H3/t17-/m0/s1

InChIKey

KHLCOSGYTJPDNE-KRWDZBQOSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385	CCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6	CCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
OpenEye OEToolkits 2.0.6	CCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
ACDLabs 12.01	c1c(cc(c(c1)Cl)Cl)CCN(CC)CC(O)COc2ccc(cc2)NS(=O)(=O)C

Formula

C20 H26 Cl2 N2 O4 S

Name

N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](ethyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

PDB chain

6e7s Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6e7s Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
Resolution	2.72 Å
Binding residue (original residue number in PDB)	Y109 F113 S132 L135
Binding residue (residue number reindexed from 1)	Y84 F88 S107 L110
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.18,Kd=66.3nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e7s, PDBe:6e7s, PDBj:6e7s
PDBsum	6e7s
PubMed
UniProt	A0A1L8F5J9\|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

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