PDB Entry (3gm0)

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Visualizer: MichelaNGLo

PDB ID: 3gm0 Resolution: 2.4 Å Exp. Method: X-RAY DIFFRACTION
PMID: 19760665 DOI: 10.1002/pro.244
Protein
Protein Name: Anti-methamphetamine single chain Fv
Protein Class: ANTIBODY
Uniprot ID/ACC: - Organism: Mus musculus
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 415.232 Depth: 13.2544
Hydrophobicity: 0.763158 Drug Score: 0.664903
Pocket Similarity: Calculate
Ligand
Ligand Name:   (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
HET ID:   B41 PubChem:   854031
DrugBank:   - ChEMBL:   CHEMBL195390
Canonical SMILES:   CN[C@H](Cc1ccc2c(c1)OCO2)C
Standard InChI:   InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1
Molecular Formula:   C11H15NO2 Mol. Weight:   193.2423 Heavy Atoms:   14
Charge:   0 Is Chiral:   True logP:   1.9566
HBD:   1 HBA:   3 TPSA:   30.49
#Bonds:   16 #Rotatable Bonds:   3 Shape Complexity:   0.45454547
Stereocomplexity:   0.09090909 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
PDBBind Kd : 17 nM
Binding MOAD Kd : 17 nM