PDB Entry (3gm0) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3gm0 | Resolution: 2.4 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 19760665 | DOI: 10.1002/pro.244 | |
Protein |
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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 |
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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 |
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Database Name | Value |
PDBBind | Kd : 17 nM |
Binding MOAD | Kd : 17 nM |