Iodine in PDB 4mfr: Crystal Structure of Mycobacterium Tuberculosis Card

The structure of Crystal Structure of Mycobacterium Tuberculosis Card, PDB code: 4mfr was solved by G.Kaur, K.G.Thakur, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.18 / 2.50
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.248, 93.248, 87.832, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of Mycobacterium Tuberculosis Card (pdb code 4mfr). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 16 binding sites of Iodine where determined in the Crystal Structure of Mycobacterium Tuberculosis Card, PDB code: 4mfr:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I201 b:40.0 occ:1.00 CA A:GLN72 3.9 30.6 1.0 NE2 A:HIS168 3.9 25.0 1.0 NH1 A:ARG75 4.0 24.4 1.0 CD A:ARG75 4.0 23.9 1.0 CB A:GLN72 4.2 32.6 1.0 N A:GLN72 4.2 29.6 1.0 O A:PHE71 4.4 29.8 1.0 C A:PHE71 4.4 29.0 1.0 CE1 A:HIS168 4.6 26.1 1.0 ND1 A:HIS166 4.8 25.5 1.0 CB A:PHE71 4.8 27.2 1.0 CB A:ARG75 4.9 23.1 1.0 CG A:GLN72 4.9 36.3 1.0 CB A:HIS166 4.9 28.3 1.0 CZ A:ARG75 4.9 24.2 1.0 NE A:ARG75 4.9 23.4 1.0 CD2 A:HIS168 5.0 27.8 1.0

Iodine binding site 2 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I202 b:36.8 occ:1.00 N A:VAL101 3.9 40.3 1.0 CA A:VAL101 4.0 38.2 1.0 OE1 A:GLU138 4.0 48.8 1.0 C A:GLY99 4.0 40.2 1.0 O A:GLY99 4.0 41.1 1.0 CG2 A:VAL104 4.0 28.4 1.0 CG2 A:ILE134 4.2 30.3 1.0 CA A:GLY99 4.2 40.0 1.0 CB A:VAL101 4.2 37.5 1.0 CD A:GLU138 4.3 49.5 1.0 C A:ASP100 4.3 37.1 1.0 N A:ASP100 4.5 40.2 1.0 CG A:GLU138 4.5 42.8 1.0 CB A:GLU138 4.6 40.9 1.0 CG2 A:VAL101 4.7 32.7 1.0 O A:ASP100 4.7 34.9 1.0 N A:GLY99 4.9 39.6 1.0 CA A:ASP100 4.9 38.4 1.0 OE2 A:GLU138 5.0 48.5 1.0

Iodine binding site 3 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I203 b:39.4 occ:1.00 CA A:MET127 3.9 25.4 1.0 CB A:MET127 4.0 26.3 1.0 CD1 A:LEU93 4.1 36.2 1.0 CG A:LYS130 4.2 38.7 1.0 CB A:LYS130 4.2 35.4 1.0 CG A:MET127 4.2 24.7 1.0 CE A:MET127 4.2 30.2 1.0 CD1 A:LEU96 4.5 25.8 1.0 OH A:TYR89 4.5 30.5 1.0 N A:MET127 4.5 27.5 1.0 O A:ARG126 4.8 32.3 1.0 C A:ARG126 4.9 30.9 1.0

Iodine binding site 4 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I204 b:45.5 occ:1.00 CB A:SER98 4.0 31.9 1.0 CA A:LYS95 4.1 30.1 1.0 CG A:LYS95 4.1 27.6 1.0 N A:LYS95 4.2 32.9 1.0 CG A:LYS103 4.3 35.2 1.0 CD A:LYS103 4.4 34.5 1.0 C A:GLU94 4.5 40.6 1.0 CE A:LYS103 4.5 39.1 1.0 O A:GLU94 4.6 41.5 1.0 CB A:LYS95 4.7 27.0 1.0 CB A:GLU94 4.7 44.8 1.0 OG A:SER98 4.9 30.0 1.0 CB A:LYS103 5.0 34.0 1.0

Iodine binding site 5 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I205 b:41.4 occ:1.00 NH1 A:ARG47 3.9 37.4 1.0 CG A:PRO49 4.0 32.9 1.0 CE2 A:TYR34 4.2 36.0 1.0 CD A:PRO49 4.5 30.7 1.0 OH A:TYR34 4.7 42.1 1.0 CZ A:TYR34 5.0 39.5 1.0

Iodine binding site 6 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I206 b:60.1 occ:1.00 CB A:SER86 3.9 32.9 1.0 CD A:LYS90 4.1 38.0 1.0 O A:SER86 4.2 28.7 1.0 C A:SER86 4.2 28.6 1.0 N A:ARG87 4.5 32.9 1.0 O3 A:SO4223 4.5 69.2 1.0 CB A:LYS90 4.5 32.4 1.0 CA A:SER86 4.7 28.6 1.0 CA A:ARG87 4.8 33.8 1.0 O1 A:SO4223 4.8 73.7 1.0 CG A:LYS90 4.9 33.6 1.0 NZ A:LYS90 4.9 43.6 1.0 O4 A:SO4223 4.9 64.4 1.0

Iodine binding site 7 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I207 b:57.5 occ:1.00 CG1 A:VAL5 4.0 33.5 1.0 CA A:GLY6 4.0 36.9 1.0 N A:GLY6 4.1 36.4 1.0

Iodine binding site 8 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I208 b:46.8 occ:1.00 CB A:ALA40 4.2 20.5 1.0 CG A:LEU44 4.3 20.0 1.0 CB A:LEU44 4.3 20.0 1.0 CB A:ASP43 4.4 40.4 1.0 CD1 A:LEU44 4.7 20.0 1.0 C A:ASP43 4.9 37.5 1.0 OD1 A:ASP43 4.9 39.9 1.0 O A:ASP43 4.9 38.4 1.0 N A:LEU44 5.0 24.8 1.0

Iodine binding site 9 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 9 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I209 b:57.4 occ:1.00 CD A:PRO82 3.7 42.5 1.0 O4 A:SO4228 3.7 0.9 1.0 N A:PRO82 3.8 44.6 1.0 O A:GLU80 4.0 65.0 1.0 C A:GLU81 4.1 41.2 1.0 C A:GLU80 4.1 67.0 1.0 CB A:GLU80 4.2 71.2 1.0 CG A:PRO82 4.2 44.6 1.0 CA A:GLU81 4.2 37.5 1.0 N A:GLU81 4.3 39.2 1.0 CA A:PRO82 4.4 46.3 1.0 O A:GLU81 4.7 41.7 1.0 CA A:GLU80 4.8 67.7 1.0 O1 A:SO4228 4.8 0.8 1.0 S A:SO4228 4.8 0.0 1.0 CB A:PRO82 4.9 45.7 1.0

Iodine binding site 10 out of 16 in the Crystal Structure of Mycobacterium Tuberculosis Card


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 10 of Crystal Structure of Mycobacterium Tuberculosis Card within 5.0Å range: probe atom residue distance (Å) B Occ A:I210 b:51.7 occ:1.00 NZ A:LYS69 3.7 36.8 1.0 NE2 A:GLN72 3.8 39.9 1.0 O A:HOH302 3.9 12.4 1.0 CG2 A:VAL73 4.0 27.5 1.0 CG A:GLN72 4.1 36.3 1.0 CA A:VAL73 4.1 26.3 1.0 N A:VAL73 4.4 26.4 1.0 O A:GLN72 4.4 30.4 1.0 CD A:GLN72 4.4 41.1 1.0 CB A:ALA76 4.5 22.7 1.0 C A:GLN72 4.5 31.6 1.0 CB A:VAL73 4.7 27.4 1.0 CE A:LYS69 4.7 35.2 1.0 O2 A:SO4221 5.0 61.8 1.0

G.Kaur, D.Dutta, K.G.Thakur. Crystal Structure of Mycobacterium Tuberculosis Card, An Essential Rna Polymerase Binding Protein, Reveals A Quasidomain-Swapped Dimeric Structural Architecture Proteins 2013.
ISSN: ESSN 1097-0134
PubMed: 24115125
DOI: 10.1002/PROT.24419