PDB Entry (6ntn)

Download

Visualizer: MichelaNGLo

PDB ID: 6ntn Resolution: 2.7 Å Exp. Method: X-RAY DIFFRACTION
PMID: - DOI: None
Protein
Protein Name: Acetylcholinesterase
Protein Class: HYDROLASE
Uniprot ID/ACC: P22303 (ACES_HUMAN) Organism: Homo sapiens
Gene Symbol: ACHE Gene ID: 43
Pocket Descriptors
Volume: 541.632 Depth: 29.5711
Hydrophobicity: 0.707042 Drug Score: 0.0664652
Pocket Similarity: Calculate
Ligand
Ligand Name:   4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM
HET ID:   HI6 PubChem:   135590423
DrugBank:   - ChEMBL:   CHEMBL385181
Canonical SMILES:   O/N=C/c1cccc[n+]1COC[n+]1ccc(cc1)C(=O)N
Standard InChI:   InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2
Molecular Formula:   C14H16N4O3++ Mol. Weight:   288.30185 Heavy Atoms:   21
Charge:   2 Is Chiral:   False logP:   0.5007
HBD:   2 HBA:   5 TPSA:   92.67
#Bonds:   22 #Rotatable Bonds:   6 Shape Complexity:   0.14285715
Stereocomplexity:   0.0 Ligand Type:   Small Molecule
Binding Affinity
-