PDB Entry (2ajy)

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Visualizer: MichelaNGLo

PDB ID: 2ajy Resolution: 2.1 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16472740 DOI: 10.1016/j.str.2005.10.014
Protein
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
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
-