Structure of PDB 8v9x Chain A Binding Site BS01

Receptor Information
>8v9x Chain A (length=114) Species: 9835 (Camelidae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQVQLVESGGGLAQAGGSLQLSCAASGSTSRVNAMGWYRQTPGKERELVA
AIDRSGATVYSESVRGRFTISKNDAKNIVWLQMNNLTTEDTAVYYCRSGV
LGSWGLGTQVTVSS
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 chain8v9x Chain A Residue 200 [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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PDB8v9x Identification and biophysical characterization of a novel domain-swapped camelid antibody specific for fentanyl.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		T28 V31 N32 M34 R53 D73 N76 I77 V78
Binding residue
(residue number reindexed from 1)		T29 V32 N33 M35 R54 D74 N77 I78 V79
Annotation score1
External links