Chlorine in PDB 2iyq: Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp

All present enzymatic activity of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp:
2.7.1.71;

The structure of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp, PDB code: 2iyq was solved by M.D.Hartmann, G.P.Bourenkov, A.Oberschall, N.Strizhov, H.D.Bartunik, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.10 / 1.80
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.135, 64.135, 92.131, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 24.1

The binding sites of Chlorine atom in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp (pdb code 2iyq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp, PDB code: 2iyq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:50.8 occ:1.00 O A:HOH2049 2.9 39.0 1.0 NH1 A:ARG66 3.0 46.0 1.0 CB A:ARG66 3.8 32.3 1.0 CG A:ARG66 3.9 34.3 1.0 CD A:ARG66 3.9 47.2 1.0 CZ A:ARG66 4.2 36.9 1.0 O A:ARG66 4.5 29.5 1.0 NE A:ARG66 4.5 39.5 1.0 CA A:ARG66 4.6 32.2 1.0 C A:ARG66 4.8 25.7 1.0

Chlorine binding site 2 out of 4 in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:52.8 occ:1.00 N A:GLY29 3.2 25.2 1.0 O A:HOH2058 3.2 44.1 1.0 O A:HOH2057 3.3 36.8 1.0 N A:GLY74 3.3 27.7 1.0 CA A:GLY74 3.5 28.9 1.0 CB A:VAL28 3.8 32.5 1.0 CE1 A:HIS72 3.9 33.1 1.0 CA A:GLY29 3.9 35.9 1.0 C A:ASP73 4.1 31.2 1.0 O A:GLY29 4.1 29.4 1.0 C A:VAL28 4.1 34.2 1.0 CA A:VAL28 4.1 30.8 1.0 ND1 A:HIS72 4.4 29.4 1.0 NE2 A:HIS72 4.4 35.3 1.0 C A:GLY29 4.4 25.8 1.0 CG1 A:VAL28 4.5 30.0 1.0 N A:ASP73 4.5 27.3 1.0 CB A:ASP73 4.6 39.4 1.0 CA A:ASP73 4.6 24.2 1.0 O A:ASP73 4.7 30.4 1.0 CG2 A:VAL28 4.8 31.8 1.0 C A:GLY74 4.9 27.1 1.0

Chlorine binding site 3 out of 4 in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:43.3 occ:1.00 O A:ALA90 3.5 31.1 1.0 C A:ALA90 3.6 21.8 1.0 NH1 A:ARG66 3.6 46.0 1.0 CA A:ALA91 3.8 26.2 1.0 N A:ALA91 3.8 22.8 1.0 NH2 A:ARG66 3.9 55.4 1.0 CB A:ALA90 4.1 33.0 1.0 CZ A:ARG66 4.3 36.9 1.0 CA A:ALA90 4.5 30.9 1.0 CB A:ALA91 4.5 25.7 1.0 C A:ALA91 4.9 26.5 1.0

Chlorine binding site 4 out of 4 in the Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Shikimate Kinase From Mycobacterium Tuberculosis in Complex with Shikimate and Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:68.6 occ:1.00 O A:ARG117 2.9 40.8 1.0 O A:HOH2082 2.9 34.8 1.0 N A:ARG117 3.1 41.7 1.0 O A:ASN114 3.1 50.2 1.0 CA A:THR115 3.4 58.7 1.0 C A:THR115 3.4 65.1 1.0 CA A:ALA121 3.5 66.9 1.0 N A:ALA121 3.5 60.6 1.0 C A:ARG117 3.5 33.6 1.0 CA A:ARG117 3.5 41.3 1.0 CB A:ALA121 3.6 63.9 1.0 O A:HOH2075 3.6 59.0 1.0 N A:VAL116 3.6 52.1 1.0 CB A:ARG117 3.6 35.2 1.0 C A:ASN114 3.8 57.6 1.0 N A:THR115 3.9 52.4 1.0 OD1 A:ASN114 3.9 41.8 1.0 O A:THR115 3.9 50.3 1.0 O A:HOH2086 4.1 54.9 1.0 C A:VAL116 4.2 42.5 1.0 C A:LEU120 4.3 59.9 1.0 CA A:VAL116 4.4 48.4 1.0 CB A:LEU120 4.4 49.9 1.0 CG A:ARG117 4.6 34.2 1.0 N A:PRO118 4.7 45.7 1.0 CB A:THR115 4.7 70.0 1.0 CA A:LEU120 4.8 50.1 1.0 CG A:ASN114 4.9 72.9 1.0 C A:ALA121 4.9 57.9 1.0 N A:LEU120 5.0 43.7 1.0

M.D.Hartmann, G.P.Bourenkov, A.Oberschall, N.Strizhov, H.D.Bartunik. Mechanism of Phosphoryl Transfer Catalyzed By Shikimate Kinase From Mycobacterium Tuberculosis. J.Mol.Biol. V. 364 411 2006.
ISSN: ISSN 0022-2836
PubMed: 17020768
DOI: 10.1016/J.JMB.2006.09.001