PDB Entry (3ocx) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 3ocx | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 20934434 | DOI: 10.1016/j.jmb.2010.09.065 | |
Protein |
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Protein Name: Lipoprotein E | |
Protein Class: HYDROLASE | |
Uniprot ID/ACC: P26093 (HEL_HAEIN) | Organism: Haemophilus influenzae |
Gene Symbol: - | Gene ID: - |
Pocket Descriptors | |
Volume: 1969.02 | Depth: 33.8609 |
Hydrophobicity: 0.661202 | Drug Score: 0.995331 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: ADENOSINE-2'-MONOPHOSPHATE | ||
HET ID: 2AM | PubChem: 94136 | |
DrugBank: - | ChEMBL: CHEMBL57445 | |
Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N | ||
Standard InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/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 |
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