Structure of PDB 8tfp Chain A Binding Site BS01

Receptor Information
>8tfp Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTQPPSVSVSPGQTARITCSGDTLPKRSGYWYQQKPDQAPLLVINKDTE
RPSGIPERFSGSKSGTTVTLTISGVQAEDEADYYCQSADSSFTYPSFGGG
TKLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKA
DSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGS
TVEKTVAPT
Ligand information
Ligand ID84K
InChIInChI=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
InChIKeyYDSDEBIZUNNPOB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC)C1(CCN(CCc2ccccc2)CC1)N(c1ccccc1)C(=O)CC
CACTVS 3.385CCC(=O)N(c1ccccc1)C2(CCN(CCc3ccccc3)CC2)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(=O)N(c1ccccc1)C2(CCN(CC2)CCc3ccccc3)C(=O)OC
FormulaC24 H30 N2 O3
NameCarfentanil;
methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
ChEMBLCHEMBL290429
DrugBankDB01535
ZINCZINC000004215196
PDB chain8tfp Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8tfp An Engineered Human-Antibody Fragment with Fentanyl Pan-Specificity That Reverses Carfentanil-Induced Respiratory Depression.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		Q89 F95 T95A P96
Binding residue
(residue number reindexed from 1)		Q86 F92 T93 P95
Annotation score1
External links