Iodine in PDB 5k2x: Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)

The structure of Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form), PDB code: 5k2x was solved by K.Futterer, E.Fullam, G.S.Besra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.31 / 1.50
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	87.850, 87.850, 52.940, 90.00, 90.00, 90.00
R / Rfree (%)	16.2 / 18.9

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 14;

Binding sites:

The binding sites of Iodine atom in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form) (pdb code 5k2x). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 14 binding sites of Iodine where determined in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form), PDB code: 5k2x:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iodine binding site 1 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I501 b:36.9 occ:0.25 I A:IOD502 2.1 35.6 0.2 I A:IOD509 2.5 29.0 0.2 N A:SER134 3.0 18.5 1.0 CA A:SER134 3.7 18.9 1.0 C A:ARG133 3.9 17.6 1.0 CA A:ARG133 4.1 17.7 1.0 O A:HOH760 4.2 37.3 1.0 N A:GLY135 4.3 17.9 1.0 C A:SER134 4.5 18.4 1.0 CG A:ARG133 4.6 22.2 1.0 OG A:SER134 4.7 21.1 1.0 CB A:SER134 4.9 19.8 1.0 CB A:ARG133 4.9 18.8 1.0

Iodine binding site 2 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I502 b:35.6 occ:0.25 I A:IOD501 2.1 36.9 0.2 O A:HOH760 2.8 37.3 1.0 N A:SER134 4.0 18.5 1.0 CA A:SER134 4.0 18.9 1.0 I A:IOD509 4.2 29.0 0.2 OG A:SER134 4.5 21.1 1.0 CB A:SER134 4.9 19.8 1.0

Iodine binding site 3 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I503 b:29.9 occ:0.50 O A:HOH653 3.6 41.6 1.0 N A:ALA404 3.7 10.9 1.0 CG A:LYS441 3.8 25.9 1.0 CE A:LYS441 3.9 30.5 1.0 CA A:GLY401 4.0 12.9 1.0 CB A:ALA403 4.0 11.0 1.0 CB A:ALA404 4.1 11.5 1.0 CD A:LYS441 4.2 27.4 1.0 C A:GLY401 4.3 12.4 1.0 O A:HOH890 4.3 16.8 1.0 N A:ALA403 4.4 10.8 1.0 N A:GLY401 4.4 12.7 1.0 CA A:ALA404 4.5 10.9 1.0 O A:GLY401 4.5 13.0 1.0 C A:ALA403 4.5 10.7 1.0 CA A:ALA403 4.5 10.6 1.0 CB A:LYS441 4.8 22.3 1.0 N A:PHE402 4.9 11.7 1.0 O A:HOH878 5.0 40.8 1.0

Iodine binding site 4 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I504 b:41.7 occ:0.60 N A:ALA337 3.7 15.2 1.0 CB A:ASP336 3.7 20.6 1.0 CA A:HIS334 3.8 19.6 1.0 C A:HIS334 3.9 18.5 1.0 O A:HOH872 3.9 44.3 1.0 N A:ASP336 3.9 17.4 1.0 CB A:HIS334 3.9 21.1 1.0 O A:HIS334 4.1 17.4 1.0 CA A:ASP336 4.2 17.9 1.0 CB A:ALA337 4.3 14.6 1.0 ND1 A:HIS334 4.4 24.1 1.0 N A:PRO335 4.4 18.0 1.0 C A:ASP336 4.4 16.4 1.0 CD1 A:ILE39 4.5 24.8 1.0 CA A:ALA337 4.6 14.4 1.0 CG A:HIS334 4.6 22.7 1.0 OD1 A:ASP336 4.7 25.2 1.0 CG A:ASP336 4.8 23.4 1.0 CD A:PRO335 4.9 18.2 1.0 C A:PRO335 4.9 17.0 1.0

Iodine binding site 5 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I505 b:24.5 occ:0.25 CD A:ARG428 3.8 13.6 1.0 NE2 A:GLN429 3.8 19.9 1.0 CG2 A:THR425 4.1 14.9 1.0 CG A:GLN429 4.2 15.9 1.0 CB A:THR425 4.2 14.1 1.0 CG A:ARG428 4.4 12.8 1.0 O A:THR425 4.4 12.9 1.0 CA A:THR425 4.5 13.2 1.0 CB A:ARG428 4.5 12.0 1.0 CD A:GLN429 4.5 18.7 1.0 C A:THR425 4.9 12.9 1.0

Iodine binding site 6 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I506 b:22.2 occ:0.25 O A:HOH956 3.3 35.4 1.0 O A:HOH825 3.3 12.7 1.0 O A:HOH781 3.5 25.2 1.0 O A:HOH770 3.8 29.3 1.0 O A:PRO49 3.9 14.2 1.0 CB A:ALA359 4.0 12.0 1.0 CB A:PRO49 4.1 15.3 1.0 C A:PRO49 4.1 14.2 1.0 O A:LEU354 4.4 9.4 1.0 CG1 A:ILE50 4.4 13.4 1.0 N A:ILE50 4.4 13.4 1.0 CB A:HIS357 4.5 14.3 1.0 CA A:ILE50 4.6 13.0 1.0 CB A:ALA53 4.6 11.3 1.0 ND1 A:HIS357 4.6 17.3 1.0 CA A:PRO49 4.7 15.0 1.0 CB A:ALA360 4.8 9.3 1.0 C A:ALA359 4.9 11.0 1.0 CA A:ALA359 4.9 11.3 1.0 N A:ALA360 5.0 10.0 1.0 CG A:HIS357 5.0 16.0 1.0

Iodine binding site 7 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I507 b:26.8 occ:0.25 I A:IOD513 2.2 35.0 0.2 OG1 A:THR291 3.5 9.4 1.0 O A:ALA359 3.6 12.4 1.0 OH A:TYR371 3.6 8.4 1.0 C A:ALA359 3.8 11.0 1.0 O A:THR291 3.8 9.4 1.0 CB A:THR291 4.0 8.6 1.0 O A:HOH753 4.0 14.8 1.0 O A:HOH799 4.0 28.7 1.0 C A:THR291 4.1 9.0 1.0 N A:ALA360 4.2 10.0 1.0 CA A:ALA359 4.3 11.3 1.0 CE1 A:TYR371 4.4 8.0 1.0 O A:GLY358 4.4 10.8 1.0 CA A:ALA360 4.4 9.0 1.0 CZ A:TYR371 4.4 8.0 1.0 N A:TYR292 4.4 9.3 1.0 CG1 A:ILE361 4.6 8.2 1.0 O A:HOH843 4.6 36.0 1.0 CA A:TYR292 4.7 10.1 1.0 CA A:THR291 4.7 8.5 1.0 O A:HOH941 4.8 32.6 1.0 CD1 A:ILE361 4.9 8.5 1.0 C A:ALA360 4.9 8.7 1.0

Iodine binding site 8 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I508 b:33.0 occ:0.50 O A:HOH696 3.6 41.5 1.0 O A:HOH609 3.8 23.7 1.0 NH1 A:ARG85 3.9 31.9 1.0 CE1 A:TYR103 3.9 19.9 1.0 O A:PHE81 4.0 14.8 1.0 C A:PHE81 4.1 15.1 1.0 N A:GLU82 4.2 16.1 1.0 CA A:GLU82 4.3 17.7 1.0 CB A:PHE81 4.4 13.8 1.0 O A:HOH1039 4.4 36.1 1.0 CD1 A:TYR103 4.4 19.2 1.0 CD A:ARG85 4.6 25.0 1.0 CB A:ARG85 4.7 19.5 1.0 CB A:ALA400 4.7 12.9 1.0 CA A:PHE81 4.9 14.1 1.0 OH A:TYR103 5.0 23.9 1.0 CZ A:TYR103 5.0 20.3 1.0

Iodine binding site 9 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I509 b:29.0 occ:0.25 I A:IOD501 2.5 36.9 0.2 N A:GLY135 3.2 17.9 1.0 N A:SER134 3.5 18.5 1.0 CA A:GLY135 3.9 17.1 1.0 C A:ARG133 3.9 17.6 1.0 C A:SER134 4.1 18.4 1.0 CA A:ARG133 4.1 17.7 1.0 CA A:SER134 4.1 18.9 1.0 I A:IOD502 4.2 35.6 0.2 CG2 A:THR132 4.2 15.8 1.0 N A:ARG133 4.5 16.0 1.0 O A:THR132 4.7 16.2 1.0 C A:THR132 4.7 15.2 1.0 O A:ARG133 4.8 17.7 1.0

Iodine binding site 10 out of 14 in the Crystal Structure of M. Tuberculosis Uspc (Tetragonal Crystal Form)


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 M. Tuberculosis Uspc (Tetragonal Crystal Form) within 5.0Å range: probe atom residue distance (Å) B Occ A:I510 b:40.5 occ:0.50 OE1 A:GLN218 2.3 21.9 1.0 O A:HOH863 2.8 29.5 1.0 CD1 A:LEU222 3.2 6.8 1.0 CD A:GLN218 3.5 18.4 1.0 O A:HOH1028 3.7 21.2 1.0 CB A:GLN218 3.9 10.2 1.0 CD A:PRO397 4.0 9.9 1.0 CA A:GLN218 4.0 8.2 1.0 CB A:ALA396 4.1 9.9 1.0 N A:GLN218 4.2 7.5 1.0 CG A:GLN218 4.3 14.4 1.0 CA A:ALA396 4.4 10.1 1.0 NE2 A:GLN218 4.5 22.9 1.0 CG2 A:VAL320 4.5 7.5 1.0 CB A:PRO217 4.6 7.2 1.0 CG A:LEU222 4.7 6.4 1.0 C A:PRO217 4.7 6.9 1.0 CG A:PRO397 4.8 10.1 1.0 N A:PRO397 4.8 10.0 1.0

E.Fullam, I.Prokes, K.Futterer, G.S.Besra. Structural and Functional Analysis of the Solute-Binding Protein Uspc From Mycobacterium Tuberculosis That Is Specific For Amino Sugars. Open Biology V. 6 2016.
ISSN: ESSN 2046-2441
PubMed: 27335320
DOI: 10.1098/RSOB.160105