Structure of PDB 6e7v Chain D Binding Site BS01

Receptor Information

>6e7v Chain D (length=357) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPSIGIAVILVGTSDEVAIKDAHHLSVVPRVELVAMNETDPKSIITRICD
LMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADK
DESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIR
STIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEA
TYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEWDY
GLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNR
YLINVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMK
YYVWPRM

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

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

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)	P78 Q110 F114 Y175 F176 P177 M207 S208 E236
Binding residue (residue number reindexed from 1)	P41 Q73 F77 Y138 F139 P140 M170 S171 E199
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e7v, PDBe:6e7v, PDBj:6e7v
PDBsum	6e7v
PubMed
UniProt	Q00960\|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)

[Back to BioLiP]