Iodine in PDB 5z1c: The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4

All present enzymatic activity of The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4:
3.4.21.73;

The structure of The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4, PDB code: 5z1c was solved by L.G.Jiang, X.Zhang, Z.P.Luo, M.D.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.79 / 1.45
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	120.503, 120.503, 42.719, 90.00, 90.00, 120.00
R / Rfree (%)	11.8 / 14.3

The binding sites of Iodine atom in the The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4 (pdb code 5z1c). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4, PDB code: 5z1c:

Iodine binding site 1 out of 1 in the The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of The Crystal Structure of Upa in Complex with 4-Iodobenzylamine at PH7.4 within 5.0Å range: probe atom residue distance (Å) B Occ U:I301 b:30.1 occ:0.50 I14 U:ZXI301 0.0 30.1 0.5 C5 U:ZXI301 2.1 34.4 1.0 C4 U:ZXI301 3.0 47.8 1.0 C6 U:ZXI301 3.0 31.9 1.0 O U:HOH421 3.5 45.4 1.0 O U:HOH528 3.8 29.1 1.0 OG U:SER195 3.9 18.8 1.0 O U:HOH540 3.9 45.6 1.0 CA U:GLN192 4.1 16.8 1.0 C3 U:ZXI301 4.3 42.0 1.0 C7 U:ZXI301 4.3 28.7 1.0 N U:GLN192 4.5 17.5 1.0 CB U:GLN192 4.5 21.6 1.0 CG U:GLN192 4.6 23.1 1.0 NE2 U:HIS57 4.7 19.7 1.0 C2 U:ZXI301 4.8 31.0 1.0 C U:CYS191 4.9 18.1 1.0 O U:CYS191 5.0 18.1 1.0

L.G.Jiang, X.Zhang, Y.Zhou, Y.Y.Chen, Z.P.Luo, J.Y.Li, C.Yuan, M.D.Huang. Halogen Bonding For the Design of Inhibitors By Targeting the S1 Pocket of Serine Proteases Rsc Adv V. 49 28189 2018.
ISSN: ESSN 2046-2069
DOI: 10.1039/C8RA03145B