Structure of PDB 7u64 Chain A Binding Site BS01

Receptor Information

>7u64 Chain A (length=222) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EVQLQESGPSLVKPSQTLSLTCSVTGDSITSGYWNWIRKFPGNKLEYMGY
ISYSGSTYYNPSLKSRISITRDTSKNQYSLHLNSVTAEDTATFYCARYYG
DNYVGAMDYWGQGTSVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVK
DYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQT
YICNVNHKPSNTKVDKRVEPKS

Ligand information

Ligand ID

7V7

InChI

InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3

InChIKey

PJMPHNIQZUBGLI-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6	CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3
ACDLabs 12.01	C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3

Formula

C22 H28 N2 O

Name

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide

PDB chain

7u64 Chain A Residue 301 [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	7u64 Structures of drug-specific monoclonal antibodies bound to opioids and nicotine reveal a common mode of binding.
Resolution	1.75 Å
Binding residue (original residue number in PDB)	Y33 Y95 D98 N99
Binding residue (residue number reindexed from 1)	Y33 Y98 D101 N102
Annotation score	1

External links

PDB	RCSB:7u64, PDBe:7u64, PDBj:7u64
PDBsum	7u64
PubMed	36513069

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