Iodine in PDB 3o8h: Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950

The structure of Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950, PDB code: 3o8h was solved by N.Willand, M.Desroses, P.Toto, B.Diri, Z.Lens, V.Villeret, P.Rucktooa, C.Locht, A.Baulard, B.Deprez, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.70 / 1.90
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	121.300, 121.300, 33.560, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 25.1

The binding sites of Iodine atom in the Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950 (pdb code 3o8h). 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 Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950, PDB code: 3o8h:

Iodine binding site 1 out of 1 in the Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Ethr From Mycobacterium Tuberculosis in Complex with Compound BDM14950 within 5.0Å range: probe atom residue distance (Å) B Occ A:I217 b:51.0 occ:1.00 I01 A:O8H217 0.0 51.0 1.0 C04 A:O8H217 2.1 46.0 1.0 O A:HOH354 2.7 39.1 1.0 C02 A:O8H217 3.0 45.3 1.0 C05 A:O8H217 3.1 45.2 1.0 CE3 A:TRP138 3.6 22.2 1.0 N A:GLN125 3.6 31.6 1.0 C A:GLY124 3.7 30.7 1.0 CD2 A:TRP138 3.8 22.3 1.0 CA A:GLN125 3.9 32.8 1.0 O A:GLY124 4.0 31.0 1.0 CD A:ARG128 4.0 38.2 1.0 CZ3 A:TRP138 4.0 22.4 1.0 CD2 A:LEU76 4.2 24.3 1.0 CG A:TRP138 4.2 22.0 1.0 CA A:GLY124 4.3 29.4 1.0 CE2 A:TRP138 4.3 21.8 1.0 C10 A:O8H217 4.3 46.3 1.0 CD1 A:LEU76 4.4 29.6 1.0 C07 A:O8H217 4.4 45.0 1.0 CB A:GLN125 4.5 33.1 1.0 CG A:ARG128 4.5 38.0 1.0 O A:THR121 4.5 24.6 1.0 CG A:LEU76 4.6 27.2 1.0 CH2 A:TRP138 4.6 21.2 1.0 CB A:TRP138 4.6 21.1 1.0 NE2 A:GLN125 4.6 38.0 1.0 CZ2 A:TRP138 4.7 21.1 1.0 C09 A:O8H217 4.9 44.7 1.0 CD1 A:TRP138 4.9 21.3 1.0 NE1 A:TRP138 5.0 21.8 1.0

N.Willand, M.Desroses, P.Toto, B.Dirie, Z.Lens, V.Villeret, P.Rucktooa, C.Locht, A.Baulard, B.Deprez. Exploring Drug Target Flexibility Using in Situ Click Chemistry: Application to A Mycobacterial Transcriptional Regulator. Acs Chem.Biol. V. 5 1007 2010.
ISSN: ISSN 1554-8929
PubMed: 20704273
DOI: 10.1021/CB100177G