Structure of PDB 8tfq Chain H Binding Site BS01

Receptor Information

>8tfq Chain H (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

VQLQESGPGLVKPSGTLSLTCTVSGGFISSRNWWSWVRQPPGKGLEWIGE
VYHTGITNYNPSLKSRVTISVDKSKNQFSLKLSSVTAADTAVYYCAREVV
GPTTGYFDLWGRGTLVTIVSRRLPPSVFPLAPSSKSTSGGTAALGCLVKD
YFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTY
ICNVNHKPSNTKVDKKVEPK

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

8tfq Chain H 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	8tfq An Engineered Human-Antibody Fragment with Fentanyl Pan-Specificity That Reverses Carfentanil-Induced Respiratory Depression.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	W34 E50 N58 E95 G100B
Binding residue (residue number reindexed from 1)	W33 E50 N58 E98 G105
Annotation score	1

External links

PDB	RCSB:8tfq, PDBe:8tfq, PDBj:8tfq
PDBsum	8tfq
PubMed	37534714

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