PDB Entry (2b8j)

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Visualizer: MichelaNGLo

PDB ID: 2b8j Resolution: 2.03 Å Exp. Method: X-RAY DIFFRACTION
PMID: 16330049 DOI: 10.1016/j.jmb.2005.10.068
Protein
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
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
-