Structure of PDB 5ewm Chain D Binding Site BS01

Receptor Information

>5ewm Chain D (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPSIGIAVILVGTSDEVAIKDFHHLSVVPRVELVAMNETDPKSIITRICD
LMSDRKIQGVVFADDTDQEAIAQILDFISAQTLTPILGIHGGSSMIMADK
DESSMFFQFGPSIEQQASVMLNIMEEYDWYIFSIVTTYFPGYQDFVNKIR
STIENSFVGWELEEVLLLDMSLDDGDSKIQNQLKKLQSPIILLYCTKEEA
TYIFEVANSVGLTGYGYTWIVPSLVAGDTDTVPAEFPTGLISVSYDEWDY
GLPARVRDGIAIITTAASDMLSEHSFIPEPKSSCYNTHEKRIYQSNMLNR
YLINVTFEDLSFSEDGYQMHPKLVIILLNKERKWERVGKWKDKSLQMKYY
VWPRM

Ligand information

Ligand ID

5SM

InChI

InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3

InChIKey

BOVUHBFXPNLTKF-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	Cc1nccn1Cc2cc(cnn2)c3ccc(c(c3)C(F)F)F
CACTVS 3.385	Cc1nccn1Cc2cc(cnn2)c3ccc(F)c(c3)C(F)F

Formula

C16 H13 F3 N4

Name

5-[3-[bis(fluoranyl)methyl]-4-fluoranyl-phenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine

PDB chain

5ewm Chain D 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	5ewm A Novel Binding Mode Reveals Two Distinct Classes of NMDA Receptor GluN2B-selective Antagonists.
Resolution	2.76 Å
Binding residue (original residue number in PDB)	P78 Q110 I111 F114 A135 P177
Binding residue (residue number reindexed from 1)	P41 Q73 I74 F77 A98 P140
Annotation score	1
Binding affinity	BindingDB: IC50=12nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5ewm, PDBe:5ewm, PDBj:5ewm
PDBsum	5ewm
PubMed	26912815
UniProt	Q13224\|NMDE2_HUMAN Glutamate receptor ionotropic, NMDA 2B (Gene Name=GRIN2B)

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