Bromine in PDB 5ou2: M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744)

All present enzymatic activity of M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744):
1.1.1.205;

The structure of M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744), PDB code: 5ou2 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)	44.24 / 1.45
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	88.480, 88.480, 84.470, 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 2 (NMR744) (pdb code 5ou2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744), PDB code: 5ou2:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744)


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 2 (NMR744) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br502 b:55.1 occ:1.00 BR A:36Y502 0.0 55.1 1.0 C9 A:36Y502 1.9 31.0 1.0 C8 A:36Y502 2.9 26.0 1.0 C10 A:36Y502 2.9 29.8 1.0 ND2 A:ASN149 3.4 37.6 1.0 CG A:ASN149 3.9 30.9 1.0 CB A:ASN149 4.0 24.0 1.0 CD2 A:HIS146 4.1 29.3 1.0 C7 A:36Y502 4.1 23.4 1.0 C11 A:36Y502 4.2 29.1 1.0 C6 A:36Y502 4.7 22.5 1.0 OD1 A:ASN149 4.7 29.6 1.0 CG A:HIS146 4.9 26.8 1.0

Bromine binding site 2 out of 2 in the M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744)


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of M. Thermoresistible Impdh in Complex with Imp and Compound 2 (NMR744) within 5.0Å range: probe atom residue distance (Å) B Occ A:Br503 b:74.5 occ:1.00 BR A:36Y503 0.0 74.5 1.0 C9 A:36Y503 1.9 36.3 1.0 C8 A:36Y503 2.9 32.4 1.0 C10 A:36Y503 2.9 36.9 1.0 CB A:GLU318 3.7 19.7 1.0 CA A:GLY285 3.8 23.4 1.0 CD A:GLU318 4.1 27.0 1.0 CG A:GLU318 4.1 21.0 1.0 C2 A:36Y502 4.1 28.1 1.0 OE2 A:GLU318 4.1 27.5 1.0 C7 A:36Y503 4.2 31.5 1.0 C11 A:36Y503 4.2 36.7 1.0 N A:GLU318 4.3 19.8 1.0 OE1 A:GLU318 4.5 24.1 1.0 CA A:GLU318 4.5 20.2 1.0 O A:GLY285 4.6 23.8 1.0 O A:HOH620 4.6 38.2 1.0 C6 A:36Y503 4.7 29.6 1.0 C A:GLY285 4.8 22.6 1.0 N A:GLY285 4.8 19.8 1.0 N1 A:36Y502 4.9 27.1 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