Structure of PDB 6e7v Chain C Binding Site BS01

Receptor Information

>6e7v Chain C (length=357) Species: 8355 (Xenopus laevis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DPKIVNIGAVLSTKKHEQIFREAVNQANKRHFTRKIQLQATSVTHRPNAI
QMALSVCEDLISSQVYAILVSHPPAHLTPTPISYTAGFYRIPVIGLTTRM
SIYSDKSIHLSFLRTVPPYSHQALVWFEMMRLFNWNHVILIVSDDHEGRA
AQKKLETLLEGPKADKVLQFEPGTKNLTALLLEAKELEARVIILSASEDD
ATAVYKSAAMLDMTGAGYVWLVGEREISGSALRYAPDGIIGLQLINGKNE
SAHISDAVAVVAQAIHELFEMENITDPPRGCVGNTNIWKTGPLFKRVLMS
SKYPDGVTGRIEFNEDGDRKFAQYSIMNLQNRKLVQVGIFNGSYIIQNDR
KIIWPGG

Ligand information

Ligand ID

T88

InChI

InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m1/s1

InChIKey

NHYMWKHINJIWJL-LJQANCHMSA-N

SMILES

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

Formula

C22 H30 Cl2 N2 O4 S

Name

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

PDB chain

6e7v Chain D Residue 502 [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	6e7v Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
Resolution	2.6 Å
Binding residue (original residue number in PDB)	Y109 T110 F113 S132 L135
Binding residue (residue number reindexed from 1)	Y84 T85 F88 S107 L110
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e7v, PDBe:6e7v, PDBj:6e7v
PDBsum	6e7v
PubMed
UniProt	A0A1L8F5J9\|NMDZ1_XENLA Glutamate receptor ionotropic, NMDA 1 (Gene Name=grin1)

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