Structure of PDB 6e7u Chain B Binding Site BS01

Receptor Information

>6e7u Chain B (length=359) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPSIGIAVILVGTSDEVAIKDAHFHHLSVVPRVELVAMNETDPKSIITRI
CDLMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMA
DKDESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNK
IRSTIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKE
EATYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPSEFPTGLISVSYDEW
DYGLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNML
NRYLINVTFEGRDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQ
MKYYVWPRM

Ligand information

Ligand ID

HX7

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-/m0/s1

InChIKey

NHYMWKHINJIWJL-IBGZPJMESA-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	CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
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[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385	CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2

Formula

C22 H30 Cl2 N2 O4 S

Name

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

PDB chain

6e7u 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	6e7u Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
Resolution	2.27 Å
Binding residue (original residue number in PDB)	P78 Q110 I111 Y175 F176 M207 S208 E236
Binding residue (residue number reindexed from 1)	P43 Q75 I76 Y140 F141 M172 S173 E201
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.92,Kd=121nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6e7u, PDBe:6e7u, PDBj:6e7u
PDBsum	6e7u
PubMed
UniProt	Q00960\|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)

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