Structure of PDB 8tfp Chain B Binding Site BS01

Receptor Information

>8tfp Chain B (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QVQLQESGPGLVKPSGTLSLTCTVSGGFISSRNWWSWVRQPPGKGLEWIG
EVYHTGITNYNPSLKSRVTISVDKSKNQFSLKLSSVTAADTAVYYCAREV
VGPTTGYFDLWGRGTLVTIVSRRLPPSVFPLAPSGGTAALGCLVKDYFPE
PVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNV
NHKPSNTKVDKKVEP

Ligand information

Ligand ID

84K

InChI

InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3

InChIKey

YDSDEBIZUNNPOB-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)C(=O)CC
CACTVS 3.385	CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC
OpenEye OEToolkits 2.0.7	CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCc3ccccc3)C(=O)OC

Formula

C24 H30 N2 O3

Name

Carfentanil;
methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

PDB chain

8tfp Chain B 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	8tfp An Engineered Human-Antibody Fragment with Fentanyl Pan-Specificity That Reverses Carfentanil-Induced Respiratory Depression.
Resolution	1.78 Å
Binding residue (original residue number in PDB)	W34 E50 N58 E95 V97 G100B
Binding residue (residue number reindexed from 1)	W34 E51 N59 E99 V101 G106
Annotation score	1

External links

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

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