Iodine in PDB 6uqx: Crystal Structure of Choe in Complex with Propionylthiocholine

The structure of Crystal Structure of Choe in Complex with Propionylthiocholine, PDB code: 6uqx was solved by V.D.Pham, R.Shi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.09 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.599, 81.489, 81.373, 90.00, 100.11, 90.00
R / Rfree (%)	19.1 / 23.9

The binding sites of Iodine atom in the Crystal Structure of Choe in Complex with Propionylthiocholine (pdb code 6uqx). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Choe in Complex with Propionylthiocholine, PDB code: 6uqx:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of Choe in Complex with Propionylthiocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Choe in Complex with Propionylthiocholine within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:47.2 occ:0.50 O A:HOH510 3.5 34.3 1.0 CG A:GLN268 3.8 44.6 1.0 CB A:GLN268 3.9 42.2 1.0 CA A:ALA200 4.0 18.1 1.0 CB A:ALA203 4.1 19.4 1.0 CB A:ALA200 4.2 17.9 1.0 CG A:GLU286 4.2 21.7 1.0 CB A:GLU286 4.3 20.6 1.0 O A:ALA200 4.7 19.3 1.0 N A:ALA200 4.8 17.6 1.0 C A:ALA200 4.9 18.2 1.0 CD A:GLU286 5.0 23.4 1.0 CZ2 A:TRP287 5.0 23.7 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of Choe in Complex with Propionylthiocholine


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Choe in Complex with Propionylthiocholine within 5.0Å range: probe atom residue distance (Å) B Occ B:I403 b:58.3 occ:0.50 O B:HOH557 3.1 37.2 1.0 O B:HOH636 3.4 44.3 1.0 CG B:GLN268 3.9 60.2 1.0 CB B:GLN268 3.9 55.4 1.0 CA B:ALA200 4.1 23.4 1.0 CG B:GLU286 4.1 33.0 1.0 CB B:ALA200 4.1 23.3 1.0 CB B:ALA203 4.3 24.8 1.0 CB B:GLU286 4.4 31.1 1.0 NE2 B:GLN268 4.7 68.4 1.0 CD B:GLN268 4.7 65.2 1.0 O B:ALA200 4.8 23.9 1.0 CZ2 B:TRP287 4.9 30.9 1.0 CD B:GLU286 4.9 36.4 1.0 N B:ALA200 5.0 23.3 1.0

V.D.Pham, T.A.To, C.Gagne-Thivierge, M.Couture, P.Lague, D.Yao, M.-E.Picard, L.-A.Lortie, S.A.Attere, X.Zhu, R.Levesque, S.Charette, R.Shi. Structural Insights Into the Putative Bacterial Acetylcholinesterase Choe and Its Substrate Inhibition Mechanism J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X