Structure of PDB 6e7s Chain B Binding Site BS01

Receptor Information

>6e7s Chain B (length=363) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPSIGIAVILVGTSDEVAIKDAHEKDDFHHLSVVPRVELVAMNETDPKSI
ITRICDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSS
MIMADKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQD
FVNKIRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLY
CTKEEATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVS
YDEWDYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQ
SNMLNRYLINVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKD
KSLQMKYYVWPRM

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)	P78 Q110 F114 Y175 F176 M207 S208 E236
Binding residue (residue number reindexed from 1)	P47 Q79 F83 Y144 F145 M176 S177 E205
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	Q00960\|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)

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