Structure of PDB 8va0 Chain B Binding Site BS01

Receptor Information
>8va0 Chain B (length=113) Species: 9835 (Camelidae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLVESGGGLAQAGGSLQLSCAASGSTSRVNAMGWYRQTPGKERELVAA
IDRSGATVYSESVRGRFTISKNDAKDIVWLQMNNLTTEDTAVYYCRSGVL
GSWGLGTQVTVSS
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 chain8va0 Chain B Residue 202 [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]
PDB8va0 Identification and biophysical characterization of a novel domain-swapped camelid antibody specific for fentanyl.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		T28 V31 M34 D52 R53 D73 D76 I77 V78
Binding residue
(residue number reindexed from 1)		T28 V31 M34 D52 R53 D73 D76 I77 V78
Annotation score1
External links