Iodine in PDB 5n1c: Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2

The structure of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2, PDB code: 5n1c was solved by R.Wintjens, A.Wohlkonig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.10 / 2.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.430, 75.040, 88.000, 90.00, 90.00, 90.00
R / Rfree (%)	24 / 30.8

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 17;

Binding sites:

The binding sites of Iodine atom in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 (pdb code 5n1c). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 17 binding sites of Iodine where determined in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2, PDB code: 5n1c:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I52 b:77.4 occ:1.00 I1 A:TYI52 0.0 77.4 1.0 CE1 A:TYI52 2.1 57.3 1.0 O A:HOH405 2.6 25.1 1.0 CZ A:TYI52 2.9 55.3 1.0 OH A:TYI52 3.0 54.0 1.0 CD1 A:TYI52 3.1 53.1 1.0 CD A:ARG48 3.9 59.8 1.0 CB A:ARG48 4.2 47.1 1.0 CE2 A:TYI52 4.3 55.9 1.0 CG A:ARG48 4.3 53.8 1.0 CG A:TYI52 4.4 47.5 1.0 NE A:ARG48 4.6 70.2 1.0 CE A:MET51 4.7 41.1 1.0 CD2 A:TYI52 4.8 52.7 1.0

Iodine binding site 2 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I52 b:66.2 occ:1.00 I2 A:TYI52 0.0 66.2 1.0 CE2 A:TYI52 2.1 55.9 1.0 CZ A:TYI52 3.1 55.3 1.0 CD2 A:TYI52 3.1 52.7 1.0 OH A:TYI52 3.2 54.0 1.0 OG1 A:THR37 3.5 45.0 1.0 C A:ASP57 3.5 41.9 1.0 CA A:ASP57 3.6 43.0 1.0 N A:LYS58 3.8 40.2 1.0 CG2 A:THR37 3.9 41.4 1.0 O A:ASP57 4.0 38.3 1.0 O A:PHE55 4.0 40.5 1.0 N A:ASP57 4.1 48.0 1.0 CB A:THR37 4.2 40.2 1.0 CG A:MET51 4.3 39.5 1.0 CE A:MET51 4.4 41.1 1.0 CA A:LYS58 4.4 39.3 1.0 CE1 A:TYI52 4.4 57.3 1.0 CG A:TYI52 4.4 47.5 1.0 SD A:MET51 4.5 38.2 1.0 C A:ALA56 4.6 50.0 1.0 O A:ALA56 4.7 55.3 1.0 CB A:PHE55 4.7 39.6 1.0 C A:PHE55 4.8 42.6 1.0 CD1 A:TYI52 5.0 53.1 1.0 CB A:ASP57 5.0 48.0 1.0

Iodine binding site 3 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I133 b:56.8 occ:1.00 I1 A:TYI133 0.0 56.8 1.0 CE1 A:TYI133 2.1 50.6 1.0 CZ A:TYI133 3.0 52.1 1.0 OH A:TYI133 3.1 45.5 1.0 CD1 A:TYI133 3.2 47.9 1.0 CG A:GLU67 4.0 41.2 1.0 CG1 A:VAL129 4.0 47.7 1.0 CG2 A:VAL129 4.0 45.9 1.0 CA A:GLU67 4.2 32.3 1.0 CG A:GLU70 4.3 32.3 1.0 CE2 A:TYI133 4.3 59.8 1.0 CB A:VAL129 4.4 46.5 1.0 CA A:VAL129 4.4 43.0 1.0 CG A:TYI133 4.5 48.0 1.0 CB A:GLU70 4.5 29.9 1.0 N A:GLU67 4.6 30.3 1.0 CB A:GLU67 4.6 36.5 1.0 CG1 A:VAL66 4.7 31.2 1.0 CB A:ARG132 4.7 42.2 1.0 O A:VAL129 4.8 43.0 1.0 CD2 A:TYI133 4.9 56.1 1.0 OE2 A:GLU67 4.9 56.0 1.0

Iodine binding site 4 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I133 b:0.5 occ:1.00 I2 A:TYI133 0.0 0.5 1.0 CE2 A:TYI133 2.0 59.8 1.0 CZ A:TYI133 2.9 52.1 1.0 CD2 A:TYI133 3.0 56.1 1.0 OH A:TYI133 3.1 45.5 1.0 CA A:GLN71 4.0 27.6 1.0 N A:GLN71 4.2 27.3 1.0 CG A:TYI133 4.3 48.0 1.0 CE1 A:TYI133 4.3 50.6 1.0 CB A:GLN71 4.4 27.6 1.0 SD A:MET74 4.5 59.1 1.0 C A:GLU70 4.8 28.6 1.0 O A:GLU67 4.8 31.8 1.0 CD1 A:TYI133 4.8 47.9 1.0

Iodine binding site 5 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I52 b:87.1 occ:1.00 I1 B:TYI52 0.0 87.1 1.0 CE1 B:TYI52 2.1 68.0 1.0 CZ B:TYI52 2.9 69.0 1.0 OH B:TYI52 2.9 62.6 1.0 CD1 B:TYI52 3.1 62.7 1.0 CD B:ARG48 3.9 65.7 1.0 CB B:ARG48 4.1 64.4 1.0 CG B:ARG48 4.3 66.7 1.0 CE B:MET51 4.3 49.9 1.0 CE2 B:TYI52 4.3 71.3 1.0 CG B:TYI52 4.4 62.9 1.0 CD2 B:TYI52 4.8 68.9 1.0 NH1 B:ARG48 4.9 61.4 1.0 NE B:ARG48 4.9 68.6 1.0

Iodine binding site 6 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I52 b:82.9 occ:1.00 I2 B:TYI52 0.0 82.9 1.0 CE2 B:TYI52 2.1 71.3 1.0 CZ B:TYI52 3.0 69.0 1.0 CD2 B:TYI52 3.1 68.9 1.0 OH B:TYI52 3.2 62.6 1.0 C B:ASP57 3.6 45.2 1.0 CA B:ASP57 3.6 50.3 1.0 N B:LYS58 3.7 41.1 1.0 CG2 B:THR37 3.9 34.4 1.0 O B:PHE55 4.1 47.6 1.0 O B:ASP57 4.1 42.0 1.0 N B:ASP57 4.1 52.5 1.0 OG1 B:THR37 4.1 33.5 1.0 CB B:THR37 4.2 34.2 1.0 CA B:LYS58 4.4 41.5 1.0 CE1 B:TYI52 4.4 68.0 1.0 CG B:TYI52 4.4 62.9 1.0 CG B:MET51 4.5 55.2 1.0 C B:ALA56 4.6 51.7 1.0 SD B:MET51 4.7 53.7 1.0 CE B:MET51 4.7 49.9 1.0 O B:ALA56 4.7 52.4 1.0 CB B:PHE55 4.8 55.7 1.0 C B:PHE55 4.8 54.3 1.0 CB B:ASP57 4.9 50.4 1.0 CD1 B:TYI52 5.0 62.7 1.0

Iodine binding site 7 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I133 b:76.5 occ:1.00 I1 B:TYI133 0.0 76.5 1.0 CE1 B:TYI133 2.1 82.8 1.0 CZ B:TYI133 3.0 87.0 1.0 CD1 B:TYI133 3.1 79.7 1.0 OH B:TYI133 3.1 70.5 1.0 NH1 B:ARG132 3.6 69.6 1.0 CD B:ARG132 3.8 75.5 1.0 CG B:GLU67 3.9 76.4 1.0 CG1 B:VAL129 4.1 53.0 1.0 CG2 B:VAL129 4.1 51.8 1.0 CZ B:ARG132 4.1 73.1 1.0 NE B:ARG132 4.2 74.8 1.0 CA B:GLU67 4.3 61.7 1.0 CE2 B:TYI133 4.4 97.5 1.0 CB B:VAL129 4.4 51.7 1.0 CG B:TYI133 4.4 77.1 1.0 CG B:GLU70 4.4 50.6 1.0 CA B:VAL129 4.5 51.6 1.0 OE2 B:GLU67 4.5 90.1 1.0 CB B:GLU67 4.6 69.3 1.0 CB B:ARG132 4.6 66.6 1.0 CB B:GLU70 4.7 50.0 1.0 N B:GLU67 4.7 53.3 1.0 CD B:GLU67 4.8 85.8 1.0 O B:VAL129 4.8 65.2 1.0 CG B:ARG132 4.8 71.9 1.0 CD2 B:TYI133 4.9 86.8 1.0

Iodine binding site 8 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ B:I133 b:0.0 occ:1.00 I2 B:TYI133 0.0 0.0 1.0 CE2 B:TYI133 2.1 97.5 1.0 CD2 B:TYI133 3.0 86.8 1.0 CZ B:TYI133 3.1 87.0 1.0 OH B:TYI133 3.3 70.5 1.0 CG B:GLN71 3.6 69.7 1.0 CA B:GLN71 4.0 59.5 1.0 N B:GLN71 4.2 55.3 1.0 CG B:TYI133 4.3 77.1 1.0 CB B:GLN71 4.4 61.6 1.0 CE1 B:TYI133 4.4 82.8 1.0 C B:GLU70 4.8 52.4 1.0 CD B:GLN71 4.9 76.8 1.0 SD B:MET74 4.9 69.7 1.0 CD1 B:TYI133 4.9 79.7 1.0 O B:GLU67 4.9 62.4 1.0

Iodine binding site 9 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I301 b:0.4 occ:1.00 CD2 A:TRP100 4.0 27.0 1.0 CG A:TRP100 4.0 27.8 1.0 CE3 A:TRP100 4.2 26.3 1.0 CB A:TRP100 4.2 28.2 1.0 CB A:SER134 4.3 39.6 1.0 CD1 A:LEU167 4.3 30.4 1.0 CE2 A:TRP100 4.5 25.4 1.0 CD1 A:TRP100 4.6 26.5 1.0 CE A:MET77 4.7 34.2 1.0 CB A:LEU167 4.8 29.5 1.0 NE1 A:TRP100 4.8 24.8 1.0 CZ3 A:TRP100 4.8 27.0 1.0

Iodine binding site 10 out of 17 in the Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Iodinated Form of the Mycobacterium Tuberculosis Repressor ETHR2 within 5.0Å range: probe atom residue distance (Å) B Occ A:I302 b:0.3 occ:1.00 OE1 A:GLN154 3.5 42.7 1.0 O A:MET198 3.6 43.5 1.0 CB A:ALA152 3.7 27.3 1.0 CE A:MET198 3.8 52.7 1.0 CD1 A:LEU151 3.9 39.4 1.0 N A:ALA152 4.1 29.3 1.0 CD B:ARG193 4.1 52.6 1.0 CB A:MET198 4.2 40.9 1.0 CA A:MET198 4.3 37.2 1.0 C A:MET198 4.4 37.5 1.0 CD A:GLN154 4.4 43.2 1.0 CA A:ALA152 4.5 28.9 1.0 CG A:MET198 4.6 44.0 1.0 NH1 B:ARG193 4.6 61.9 1.0 CB B:ARG193 4.6 46.7 1.0 CG B:ARG193 4.6 47.5 1.0 CG A:LEU151 5.0 38.2 1.0

N.Blondiaux, M.Moune, M.Desroses, R.Frita, M.Flipo, V.Mathys, K.Soetaert, M.Kiass, V.Delorme, K.Djaout, V.Trebosc, C.Kemmer, R.Wintjens, A.Wohlkonig, R.Antoine, L.Huot, D.Hot, M.Coscolla, J.Feldmann, S.Gagneux, C.Locht, P.Brodin, M.Gitzinger, B.Deprez, N.Willand, A.R.Baulard. Reversion of Antibiotic Resistance in Mycobacterium Tuberculosis By Spiroisoxazoline Smart-420. Science V. 355 1206 2017.
ISSN: ESSN 1095-9203
PubMed: 28302858
DOI: 10.1126/SCIENCE.AAG1006