PDB Entry (2du8)

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Visualizer: MichelaNGLo

PDB ID: 2du8 Resolution: 2.5 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17088322 DOI: 10.1110/ps.062421606
Protein
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
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
Database Name Value
BindingDB IC50 : 134000 nM
Binding MOAD Ki : 7000 nM