Bromine in PDB 5ou3: M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080)

All present enzymatic activity of M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080):
1.1.1.205;

The structure of M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080), PDB code: 5ou3 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)	36.15 / 1.60
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	89.280, 89.280, 85.090, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Bromine atom in the M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080) (pdb code 5ou3). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080), PDB code: 5ou3:

Bromine binding site 1 out of 1 in the M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of M. Thermoresistible Impdh in Complex with Imp and Compound 31 (AT080) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:86.5 occ:1.00 BR1 A:AUN401 0.0 86.5 1.0 C27 A:AUN401 1.9 38.1 1.0 C29 A:AUN401 2.8 26.0 1.0 C26 A:AUN401 2.8 40.8 1.0 ND2 A:ASN149 3.2 34.6 1.0 CG A:ASN149 4.1 33.1 1.0 C25 A:AUN401 4.2 32.7 1.0 C30 A:AUN401 4.2 27.5 1.0 CD2 A:HIS146 4.3 28.6 1.0 CB A:ASN149 4.4 24.2 1.0 C24 A:AUN401 4.7 28.5 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