PDB Entry (4r0a) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 4r0a | Resolution: 1.9 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 25599397 | DOI: 10.1038/nsmb.2943 | |
Protein |
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Protein Name: Toll-like receptor 8 | |
Protein Class: SIGNALING PROTEIN | |
Uniprot ID/ACC: Q9NR97 (TLR8_HUMAN) | Organism: Homo sapiens |
Gene Symbol: TLR8 | Gene ID: 51311 |
Pocket Descriptors | |
Volume: None | Depth: None |
Hydrophobicity: None | Drug Score: None |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: URIDINE | ||
HET ID: URI | PubChem: 6029 | |
DrugBank: DB02745 | ChEMBL: CHEMBL100259 | |
Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O | ||
Standard InChI: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 | ||
Molecular Formula: C9H12N2O6 | Mol. Weight: 244.20139 | Heavy Atoms: 17 |
Charge: 0 | Is Chiral: True | logP: -2.8519 |
HBD: 4 | HBA: 7 | TPSA: 124.78 |
#Bonds: 23 | #Rotatable Bonds: 2 | Shape Complexity: 0.5555556 |
Stereocomplexity: 0.44444445 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
Binding MOAD | Kd : 55000 nM |