PDB Entry (3ocw)

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Visualizer: MichelaNGLo

PDB ID: 3ocw Resolution: 1.85 Å Exp. Method: X-RAY DIFFRACTION
PMID: 20934434 DOI: 10.1016/j.jmb.2010.09.065
Protein
Protein Name: Lipoprotein E
Protein Class: HYDROLASE
Uniprot ID/ACC: P26093 (HEL_HAEIN) Organism: Haemophilus influenzae
Gene Symbol: - Gene ID: -
Pocket Descriptors
Volume: 1930.43 Depth: 28.4338
Hydrophobicity: 0.658537 Drug Score: 0.971481
Pocket Similarity: Calculate
Ligand
Ligand Name:   [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
HET ID:   3AM PubChem:   41211
DrugBank:   - ChEMBL:   CHEMBL576739
Canonical SMILES:   OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N
Standard InChI:   InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Molecular Formula:   C10H14N5O7P Mol. Weight:   347.22122 Heavy Atoms:   23
Charge:   0 Is Chiral:   True logP:   -1.2818
HBD:   5 HBA:   12 TPSA:   195.88
#Bonds:   29 #Rotatable Bonds:   4 Shape Complexity:   0.5
Stereocomplexity:   0.4 Ligand Type:   Small Molecule
Binding Affinity
-