Structure of PDB 6e7x Chain B Binding Site BS01

Receptor Information
>6e7x 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 IDT97
InChIInChI=1S/C22H30Cl2N2O4S/c1-16(2)13-26(11-10-17-4-9-21(23)22(24)12-17)14-19(27)15-30-20-7-5-18(6-8-20)25-31(3,28)29/h4-9,12,16,19,25,27H,10-11,13-15H2,1-3H3/t19-/m0/s1
InChIKeyZAAZVMJLSXMDHB-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
ACDLabs 12.01c1(Cl)c(Cl)ccc(c1)CCN(CC(C)C)CC(O)COc2ccc(cc2)NS(=O)(=O)C
CACTVS 3.385CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
CACTVS 3.385CC(C)CN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
OpenEye OEToolkits 2.0.6CC(C)CN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
FormulaC22 H30 Cl2 N2 O4 S
NameN-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
ChEMBLCHEMBL494105
DrugBank
ZINCZINC000040431361
PDB chain6e7x Chain B Residue 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6e7x Structural elements of a pH-sensitive inhibitor binding site in NMDA receptors
Resolution2.58 Å
Binding residue
(original residue number in PDB)		P78 Q110 Y175 F176 P177 M207 S208 E236
Binding residue
(residue number reindexed from 1)		P47 Q79 Y144 F145 P146 M176 S177 E205
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.76,Kd=175nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6e7x, PDBe:6e7x, PDBj:6e7x
PDBsum6e7x
PubMed
UniProtQ00960|NMDE2_RAT Glutamate receptor ionotropic, NMDA 2B (Gene Name=Grin2b)

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