Chlorine in PDB 6o5r: Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B

All present enzymatic activity of Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B:
3.1.1.7;

The structure of Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B, PDB code: 6o5r was solved by O.Gerlits, A.Kovalevsky, Z.Radic, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.24 / 2.80
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	125.609, 125.609, 131.428, 90.00, 90.00, 120.00
R / Rfree (%)	16.5 / 18.9

The binding sites of Chlorine atom in the Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B (pdb code 6o5r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B, PDB code: 6o5r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:28.4 occ:1.00 O A:HOH720 3.3 26.4 1.0 CD2 A:HIS447 4.3 19.4 1.0 OE1 A:GLU202 4.4 22.7 1.0 CD2 A:TRP86 4.6 25.0 1.0 CE3 A:TRP86 4.6 20.8 1.0 N A:GLY121 4.6 22.2 1.0 CA A:GLY121 4.7 17.4 1.0 NE2 A:HIS447 4.7 20.2 1.0 CE2 A:TRP86 4.7 25.2 1.0 OG A:SER203 4.7 19.2 1.0 CZ3 A:TRP86 4.7 16.0 1.0 CB A:SER203 4.8 20.0 1.0 CH2 A:TRP86 4.9 18.4 1.0 CZ2 A:TRP86 4.9 22.9 1.0 O A:HIS447 4.9 34.0 1.0 C A:GLY120 5.0 20.6 1.0

Chlorine binding site 2 out of 2 in the Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Room Temperature Structure of Binary Complex of Native Hache with Oxime Reactivator Rs-170B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:43.6 occ:1.00 O B:HOH722 3.6 31.8 1.0 O B:HOH777 3.7 48.2 1.0 CD2 B:HIS447 4.4 21.9 1.0 OE2 B:GLU202 4.5 25.8 1.0 CE3 B:TRP86 4.5 20.3 1.0 CD2 B:TRP86 4.6 24.8 1.0 N B:GLY121 4.6 25.3 1.0 O B:HOH717 4.6 29.4 1.0 CA B:GLY121 4.7 20.6 1.0 CZ3 B:TRP86 4.7 16.7 1.0 CE2 B:TRP86 4.7 25.2 1.0 CH2 B:TRP86 4.9 16.0 1.0 CZ2 B:TRP86 4.9 21.6 1.0 OG B:SER203 4.9 18.5 1.0 CB B:SER203 4.9 21.2 1.0

O.Gerlits, X.Kong, X.Cheng, T.Wymore, D.K.Blumenthal, P.Taylor, Z.Radic, A.Kovalevsky. Productive Reorientation of A Bound Oxime Reactivator Revealed in Room Temperature X-Ray Structures of Native and Vx-Inhibited Human Acetylcholinesterase. J.Biol.Chem. V. 294 10607 2019.
ISSN: ESSN 1083-351X
PubMed: 31138650
DOI: 10.1074/JBC.RA119.008725