PDB Entry (2b8j) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2b8j | Resolution: 2.03 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 16330049 | DOI: 10.1016/j.jmb.2005.10.068 | |
Protein |
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Protein Name: Class B acid phosphatase | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P0AE22 (APHA_ECOLI) | Organism: Escherichia coli |
Gene Symbol: - | Gene ID: 48133102 |
Pocket Descriptors | |
Volume: 932.544 | Depth: 27.782 |
Hydrophobicity: 0.646465 | Drug Score: 0.448328 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ADENOSINE | ||
HET ID: ADN | PubChem: 60961 | |
DrugBank: DB00640 | ChEMBL: CHEMBL477 | |
Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N | ||
Standard InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 | ||
Molecular Formula: C10H13N5O4 | Mol. Weight: 267.24133 | Heavy Atoms: 19 |
Charge: 0 | Is Chiral: True | logP: -1.3988 |
HBD: 4 | HBA: 9 | TPSA: 139.54 |
#Bonds: 25 | #Rotatable Bonds: 2 | Shape Complexity: 0.5 |
Stereocomplexity: 0.4 | Ligand Type: Small Molecule |
Binding Affinity |
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