Structure of PDB 7qt3 Chain A Binding Site BS01

Receptor Information
>7qt3 Chain A (length=216) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQQPGAELVKPGASVKVSCKASGYTFTNYWMHWVKQRPGQGLEWIGR
IHPSESDTNYNQKFKGKATLTVDNSSSTAYMQLSSLTSEDSAVYYCAMED
YYGSSYEDYWGQGTTLTVSSAKTTPPSVYPLAPGSNSMVTLGCLVKGYFP
EPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNV
AHPASSTKVDKKIVPR
Ligand information
Ligand ID7V7
InChIInChI=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
InChIKeyPJMPHNIQZUBGLI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.6CCC(=O)N(c1ccccc1)C2CCN(CC2)CCc3ccccc3
ACDLabs 12.01C2CC(N(c1ccccc1)C(CC)=O)CCN2CCc3ccccc3
FormulaC22 H28 N2 O
NameN-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
ChEMBLCHEMBL596
DrugBankDB00813
ZINCZINC000002522669
PDB chain7qt3 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

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PDB7qt3 A trypanosome-derived immunotherapeutics platform elicits potent high-affinity antibodies, negating the effects of the synthetic opioid fentanyl.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H35 M98 E99 Y106 D108
Binding residue
(residue number reindexed from 1)		H35 M98 E99 Y106 D108
Annotation score1
External links