PDB Entry (2fy3)

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Visualizer: MichelaNGLo

PDB ID: 2fy3 Resolution: 2.27 Å Exp. Method: X-RAY DIFFRACTION
PMID: 17144655 DOI: 10.1021/bi061536l
Protein
Protein Name: Choline O-acetyltransferase
Protein Class: TRANSFERASE
Uniprot ID/ACC: P28329 (CLAT_HUMAN) Organism: Homo sapiens
Gene Symbol: CHAT Gene ID: 1103
Pocket Descriptors
Volume: 1391.17 Depth: 28.4456
Hydrophobicity: 0.668281 Drug Score: 0.96716
Pocket Similarity: Calculate
Ligand
Ligand Name:   CHOLINE ION
HET ID:   CHT PubChem:   305
DrugBank:   DB00122 ChEMBL:   CHEMBL920
Canonical SMILES:   OCC[N+](C)(C)C
Standard InChI:   InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Molecular Formula:   C5H14NO+ Mol. Weight:   104.17076 Heavy Atoms:   7
Charge:   1 Is Chiral:   False logP:   -0.3151
HBD:   1 HBA:   1 TPSA:   20.23
#Bonds:   6 #Rotatable Bonds:   2 Shape Complexity:   1.0
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
Database Name Value
BindingDB Ki : 400000 nM, Ki : 7600000 nM