Chlorine in PDB 4kne: Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil:
1.5.1.3;

The structure of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil, PDB code: 4kne was solved by M.V.B Dias, P.Tyrakis, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.50 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.000, 63.900, 78.300, 90.00, 100.88, 90.00
R / Rfree (%)	20.7 / 27

The binding sites of Chlorine atom in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil (pdb code 4kne). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil, PDB code: 4kne:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.8 occ:1.00 CL17 A:1CY201 0.0 18.8 1.0 C14 A:1CY201 1.8 10.8 1.0 C13 A:1CY201 2.7 13.4 1.0 C15 A:1CY201 2.7 12.1 1.0 CG2 A:THR46 3.4 12.0 1.0 CD2 A:LEU50 3.6 9.3 1.0 CG A:LEU50 3.9 10.3 1.0 C12 A:1CY201 4.0 13.2 1.0 C16 A:1CY201 4.0 11.0 1.0 CD1 A:LEU50 4.1 5.7 1.0 CD1 A:ILE94 4.3 7.6 1.0 C11 A:1CY201 4.5 12.4 1.0 O A:THR46 4.7 5.9 1.0 O A:HOH370 4.8 14.6 1.0 CB A:THR46 4.9 12.2 1.0 CG1 A:ILE94 4.9 8.7 1.0 O A:HOH423 5.0 15.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Dihydrofolate Reductase From Mycobacterium Tuberculosis in Complex with Cycloguanil within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.6 occ:1.00 CL17 B:1CY201 0.0 19.6 1.0 C14 B:1CY201 1.8 11.9 1.0 C13 B:1CY201 2.8 7.0 1.0 C15 B:1CY201 2.8 5.3 1.0 CG2 B:THR46 3.4 6.3 1.0 CG B:LEU50 3.8 8.0 1.0 CD2 B:LEU50 3.8 8.3 1.0 CD1 B:LEU50 3.8 8.4 1.0 C16 B:1CY201 4.0 6.4 1.0 C12 B:1CY201 4.1 9.2 1.0 O B:HOH331 4.5 13.8 1.0 CD1 B:ILE94 4.5 8.8 1.0 C11 B:1CY201 4.6 9.9 1.0 O B:THR46 4.8 5.6 1.0 CB B:THR46 4.9 8.7 1.0 O B:HOH342 5.0 11.9 1.0

M.V.Dias, P.Tyrakis, R.R.Domingues, A.F.Paes Leme, T.L.Blundell. Mycobacterium Tuberculosis Dihydrofolate Reductase Reveals Two Conformational States and A Possible Low Affinity Mechanism to Antifolate Drugs. Structure V. 22 94 2014.
ISSN: ISSN 0969-2126
PubMed: 24210757
DOI: 10.1016/J.STR.2013.09.022