Iodine in PDB 4zij: Crystal Structure of E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid

The structure of Crystal Structure of E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid, PDB code: 4zij was solved by M.Vazirani, O.V.Ilyichova, M.J.Scanlon, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.50 / 1.78
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.965, 46.982, 62.288, 90.00, 96.20, 90.00
R / Rfree (%)	17.4 / 21.7

The binding sites of Iodine atom in the Crystal Structure of E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid (pdb code 4zij). 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 Crystal Structure of E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid, PDB code: 4zij:

Iodine binding site 1 out of 1 in the Crystal Structure of E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid


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 E.Coli Dsba in Complex with 2-(4- Iodophenylsulfonamido) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:23.8 occ:0.85 I1 A:SFQ201 0.0 23.8 0.8 C3 A:SFQ201 2.0 26.4 0.8 C1 A:SFQ201 2.9 28.2 0.8 C6 A:SFQ201 3.0 27.1 0.8 O A:THR168 3.5 20.1 1.0 CA A:MET171 3.8 14.2 1.0 N A:MET171 3.8 14.6 1.0 C A:THR168 3.9 18.4 1.0 CA A:THR168 3.9 17.3 1.0 C A:ASN170 4.0 19.9 1.0 CG A:MET171 4.0 15.7 1.0 O A:ASN170 4.1 21.6 1.0 O B:GLY65 4.2 31.8 1.0 CB A:THR168 4.2 18.7 1.0 CB B:LEU68 4.2 15.9 1.0 C2 A:SFQ201 4.2 25.6 0.8 C5 A:SFQ201 4.3 21.2 0.8 CD2 B:LEU68 4.3 14.6 1.0 N A:ASN170 4.5 19.5 1.0 CB A:MET171 4.5 16.0 1.0 CB A:PHE174 4.6 14.6 1.0 N A:SER169 4.7 16.6 1.0 CG2 A:THR168 4.7 20.9 1.0 CA A:ASN170 4.7 24.6 1.0 C4 A:SFQ201 4.8 24.4 0.8 C A:SER169 4.8 23.5 1.0 CG B:LEU68 4.9 13.5 1.0

B.Mohanty, M.L.Williams, B.C.Doak, M.Vazirani, O.Ilyichova, G.Wang, W.Bermel, J.S.Simpson, D.K.Chalmers, G.F.King, M.Mobli, M.J.Scanlon. Determination of Ligand Binding Modes in Weak Protein-Ligand Complexes Using Sparse uc(Nmr) Data. J.Biomol.uc(Nmr) V. 66 195 2016.
ISSN: ISSN 0925-2738
PubMed: 27778134
DOI: 10.1007/S10858-016-0067-4