PDB Entry (2du8) Download |
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Visualizer: MichelaNGLo |
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PDB ID: 2du8 | Resolution: 2.5 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 17088322 | DOI: 10.1110/ps.062421606 | |
Protein |
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Protein Name: D-amino-acid oxidase | |
Protein Class: OXIDOREDUCTASE | |
Uniprot ID/ACC: P14920 (OXDA_HUMAN) | Organism: Homo sapiens |
Gene Symbol: DAO | Gene ID: 1610 |
Pocket Descriptors | |
Volume: 361.152 | Depth: 45.1357 |
Hydrophobicity: 0.693467 | Drug Score: 0.039505 |
Pocket Similarity: Calculate |
Ligand |
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Ligand Name: BENZOIC ACID | ||
HET ID: BEZ | PubChem: 20144841243 | |
DrugBank: DB03793 | ChEMBL: CHEMBL541 | |
Canonical SMILES: OC(=O)c1ccccc1 | ||
Standard InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | ||
Molecular Formula: C7H6O2 | Mol. Weight: 122.12134 | Heavy Atoms: 9 |
Charge: 0 | Is Chiral: False | logP: 1.3848 |
HBD: 1 | HBA: 2 | TPSA: 37.3 |
#Bonds: 9 | #Rotatable Bonds: 1 | Shape Complexity: 0.0 |
Stereocomplexity: 0.0 | Ligand Type: Small Molecule |
Binding Affinity |
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Database Name | Value |
BindingDB | IC50 : 134000 nM |
Binding MOAD | Ki : 7000 nM |