PDB Entry (2ajy) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2ajy | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16472740 | DOI: 10.1016/j.str.2005.10.014 | |
Protein |
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Protein Name: IgG-2a protein | |
Protein Class: ANTIBODY | |
Uniprot ID/ACC: Q5M842 (Q5M842_RAT) | Organism: Rattus norvegicus |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 454.272 | Depth: 15.4383 |
Hydrophobicity: 0.761468 | Drug Score: 0.256951 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: 3-HYDROXY-8-METHYL-8-AZA-BICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID METHYL ESTER | ||
HET ID: ECG | PubChem: 104904 | |
DrugBank: DB04688 | ChEMBL: CHEMBL1232472 | |
Canonical SMILES: COC(=O)[C@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C | ||
Standard InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1 | ||
Molecular Formula: C10H17NO3 | Mol. Weight: 199.24689 | Heavy Atoms: 14 |
Charge: 0 | Is Chiral: True | logP: -0.0591 |
HBD: 1 | HBA: 4 | TPSA: 49.77 |
#Bonds: 19 | #Rotatable Bonds: 2 | Shape Complexity: 0.9 |
Stereocomplexity: 0.4 | Ligand Type: Small Molecule |
Binding Affinity |
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