Chlorine in PDB 1xlu: X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging

All present enzymatic activity of X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging:
3.1.1.8;

The structure of X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging, PDB code: 1xlu was solved by F.Nachon, O.A.Asojo, G.E.O.Borgstahl, P.Masson, O.Lockridge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.20
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	154.495, 154.495, 127.290, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 24.2

The binding sites of Chlorine atom in the X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging (pdb code 1xlu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging, PDB code: 1xlu:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:63.4 occ:1.00 CG2 A:THR508 3.0 55.6 1.0 O A:HOH1278 3.4 52.6 1.0 O A:HOH1162 3.7 69.1 1.0 OG1 A:THR508 3.8 55.7 1.0 OG1 A:THR488 3.8 49.4 1.0 N A:THR488 3.9 49.7 1.0 CB A:THR508 4.1 55.2 1.0 CA A:SER487 4.2 53.0 1.0 CB A:THR488 4.5 48.6 1.0 C A:SER487 4.6 51.4 1.0 CB A:SER487 4.6 52.3 1.0 N A:THR508 4.6 56.1 1.0 OG A:SER487 4.7 53.8 1.0 CA A:THR488 4.8 48.4 1.0 O A:GLN486 4.9 57.8 1.0 CA A:THR508 4.9 54.6 1.0

Chlorine binding site 2 out of 2 in the X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Di-Isopropyl-Phosphoro-Fluoridate (Dfp) Inhibited Butyrylcholinesterase After Aging within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl702 b:73.2 occ:1.00 OH A:TYR420 3.0 35.7 1.0 O A:HOH1329 3.1 54.2 1.0 O A:HOH1323 3.6 52.9 1.0 CZ A:TYR420 4.0 32.8 1.0 NH2 A:ARG515 4.0 46.4 1.0 NZ A:LYS323 4.1 56.6 1.0 CE2 A:TYR420 4.1 33.1 1.0 CG A:LYS323 4.2 37.8 1.0 CD A:LYS323 4.2 41.5 1.0 O A:HOH1223 4.2 42.3 1.0 CE A:LYS323 4.3 51.0 1.0 NH1 A:ARG515 4.5 39.9 1.0 CZ A:ARG515 4.6 45.0 1.0 O A:HOH1189 4.8 45.5 1.0

F.Nachon, O.A.Asojo, G.E.O.Borgstahl, P.Masson, O.Lockridge. Role of Water in Aging of Human Butyrylcholinesterase Inhibited By Echothiophate: the Crystal Structure Suggests Two Alternative Mechanisms of Aging Biochemistry V. 44 1154 2005.
ISSN: ISSN 0006-2960
PubMed: 15667209
DOI: 10.1021/BI048238D