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Chlorine in PDB 4tvk: Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor

Enzymatic activity of Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor

All present enzymatic activity of Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor:
3.1.1.7;

Protein crystallography data

The structure of Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor, PDB code: 4tvk was solved by A.Pesaresi, S.Samez, D.Lamba, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.77 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 111.940, 111.940, 137.191, 90.00, 90.00, 120.00
R / Rfree (%) 18.5 / 22.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor (pdb code 4tvk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor, PDB code: 4tvk:

Chlorine binding site 1 out of 1 in 4tvk

Go back to Chlorine Binding Sites List in 4tvk
Chlorine binding site 1 out of 1 in the Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Torpedo Californica Acetylcholinesterase in Complex with A Chlorotacrine-Juglone Hybrid Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl605

b:37.0
occ:1.00
 CL A:TJH605 0.0 37.0 1.0
CAU A:TJH605 1.6 39.5 1.0
CAG A:TJH605 2.6 37.1 1.0
CAK A:TJH605 2.7 34.8 1.0
CE2 A:TRP432 3.4 28.7 1.0
CZ2 A:TRP432 3.5 31.4 1.0
NE1 A:TRP432 3.6 25.8 1.0
CD2 A:TRP432 3.7 28.2 1.0
CG2 A:ILE439 3.7 22.6 1.0
CE A:MET436 3.8 27.9 1.0
CAI A:TJH605 3.9 40.3 1.0
CB A:PHE330 4.0 33.0 1.0
CBC A:TJH605 4.0 38.1 1.0
CD1 A:PHE330 4.0 37.9 1.0
CH2 A:TRP432 4.0 34.6 1.0
CD1 A:TRP432 4.2 25.3 1.0
CG A:TRP432 4.2 26.2 1.0
CG A:PHE330 4.3 37.3 1.0
CE3 A:TRP432 4.3 31.4 1.0
CZ3 A:TRP432 4.4 33.6 1.0
CE1 A:TYR442 4.4 23.5 1.0
CD1 A:ILE439 4.5 28.3 1.0
CBD A:TJH605 4.5 36.0 1.0
CA A:PHE330 4.5 29.6 1.0
CE1 A:TYR334 4.6 34.4 1.0
OH A:TYR442 4.8 29.5 1.0
CE1 A:PHE330 4.9 40.2 1.0
CD2 A:LEU333 4.9 31.8 1.0
CB A:ILE439 5.0 23.6 1.0

Reference:

E.Nepovimova, E.Uliassi, J.Korabecny, L.E.Pena-Altamira, S.Samez, A.Pesaresi, G.E.Garcia, M.Bartolini, V.Andrisano, C.Bergamini, R.Fato, D.Lamba, M.Roberti, K.Kuca, B.Monti, M.L.Bolognesi. Multitarget Drug Design Strategy: Quinone-Tacrine Hybrids Designed to Block Amyloid-Beta Aggregation and to Exert Anticholinesterase and Antioxidant Effects. J.Med.Chem. V. 57 8576 2014.
ISSN: ISSN 0022-2623
PubMed: 25259726
DOI: 10.1021/JM5010804
Page generated: Sat Dec 12 11:13:57 2020

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