Chlorine in PDB 1h0r: Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid

All present enzymatic activity of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid:
4.2.1.10;

The structure of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid, PDB code: 1h0r was solved by A.W.Roszak, D.A.Robinson, M.Frederickson, C.Abell, J.R.Coggins, A.J.Lapthorn, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.55 / 2.1
Space group	F 2 3
Cell size a, b, c (Å), α, β, γ (°)	126.879, 126.879, 126.879, 90.00, 90.00, 90.00
R / Rfree (%)	14.4 / 21.6

The binding sites of Chlorine atom in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid (pdb code 1h0r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid, PDB code: 1h0r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:51.4 occ:1.00 NE2 A:HIS114 3.2 24.4 1.0 NH1 A:ARG87 3.3 15.1 1.0 O A:HOH2102 3.5 29.7 1.0 CG A:PRO119 3.9 12.0 1.0 CE1 A:HIS114 4.0 25.6 1.0 O A:SER115 4.1 13.4 1.0 CD2 A:HIS114 4.2 25.8 1.0 CZ A:ARG87 4.2 17.1 1.0 CD1 A:TYR116 4.3 13.2 1.0 NH2 A:ARG87 4.5 19.1 1.0 CA A:TYR116 4.5 12.8 1.0 CD A:PRO119 4.5 10.9 1.0 CE1 A:TYR116 4.7 15.5 1.0 O A:TYR116 4.8 15.7 1.0 CB A:PRO119 4.8 11.7 1.0 C A:SER115 4.9 14.1 1.0 C A:TYR116 5.0 13.9 1.0

Chlorine binding site 2 out of 2 in the Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Type II Dehydroquinase From Mycobacterium Tuberculosis Complexed with 2,3-Anhydro-Quinic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:37.4 occ:0.50 O A:HOH2137 3.2 25.0 1.0 NE2 A:HIS106 3.3 12.0 1.0 O A:HOH2143 3.3 19.3 0.5 CD2 A:HIS106 4.1 15.8 1.0 CE1 A:HIS106 4.2 19.5 1.0 CG1 A:VAL126 4.4 17.9 1.0 CG1 A:VAL124 4.5 16.9 1.0 O A:HOH2132 4.5 38.5 1.0 CB A:VAL124 4.7 15.9 1.0 CG2 A:VAL126 5.0 16.6 1.0 O A:HOH2114 5.0 19.1 1.0

D.A.Robinson, A.W.Roszak, M.Frederickson, C.Abell, J.R.Coggins, A.J.Lapthorn. Structural Basis For Selectivity of Oxime Based Inhibitors Towards Type II Dehydroquinase From Mycobacterium Tuberculosis To Be Published.