Iodine in PDB 5ou1: M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844)

All present enzymatic activity of M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844):
1.1.1.205;

The structure of M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844), PDB code: 5ou1 was solved by D.B.Ascher, A.Pacitto, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.36 / 1.78
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	88.720, 88.720, 84.780, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Iodine atom in the M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844) (pdb code 5ou1). 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 M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844), PDB code: 5ou1:

Iodine binding site 1 out of 1 in the M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844)


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of M. Thermoresistible Impdh in Complex with Imp and Compound 1 (7759844) within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:59.4 occ:1.00 I17 A:AUQ502 0.0 59.4 1.0 C16 A:AUQ502 2.1 38.1 1.0 C15 A:AUQ502 3.0 36.6 1.0 C18 A:AUQ502 3.1 43.7 1.0 CD2 A:HIS146 4.3 20.6 1.0 CB A:HIS146 4.3 24.4 1.0 C14 A:AUQ502 4.3 39.3 1.0 C19 A:AUQ502 4.4 44.0 1.0 CG A:HIS146 4.7 23.4 1.0 C13 A:AUQ502 4.9 41.0 1.0

A.Trapero, A.Pacitto, V.Singh, M.Sabbah, A.G.Coyne, V.Mizrahi, T.L.Blundell, D.B.Ascher, C.Abell. Fragment-Based Approach to Targeting Inosine-5'-Monophosphate Dehydrogenase (Impdh) From Mycobacterium Tuberculosis. J. Med. Chem. V. 61 2806 2018.
ISSN: ISSN 1520-4804
PubMed: 29547284
DOI: 10.1021/ACS.JMEDCHEM.7B01622