Chlorine in PDB 4yf4: Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH

All present enzymatic activity of Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH:
4.2.1.1;

The structure of Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH, PDB code: 4yf4 was solved by A.Hofmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.88 / 1.80
Space group	F 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	101.142, 154.345, 157.732, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.4

The structure of Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH also contains other interesting chemical elements:

Magnesium	(Mg)	4 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH (pdb code 4yf4). 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 RV1284 in the Presence of Polycarpine at Mildly Acidic pH, PDB code: 4yf4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH


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 RV1284 in the Presence of Polycarpine at Mildly Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:20.6 occ:1.00 NH1 B:ARG57 3.1 17.2 1.0 NH1 A:ARG57 3.1 16.9 1.0 O A:HOH343 3.3 22.6 1.0 O B:HOH332 3.3 18.6 1.0 CD A:ARG57 3.7 20.3 1.0 CD B:ARG57 3.7 18.0 1.0 CG1 A:VAL55 4.1 15.4 1.0 CG1 B:VAL55 4.1 10.5 1.0 CZ B:ARG57 4.2 15.3 1.0 CZ A:ARG57 4.2 18.0 1.0 NE B:ARG57 4.4 22.1 1.0 NE A:ARG57 4.4 22.8 1.0 CD1 A:TYR43 4.5 14.1 1.0 CD1 B:TYR43 4.6 18.7 1.0 CB A:VAL42 4.6 16.1 1.0 CB B:VAL42 4.7 18.1 1.0 CB A:VAL55 4.8 16.1 1.0 CE1 A:TYR43 4.8 21.3 1.0 CE1 B:TYR43 4.8 18.6 1.0 CB B:VAL55 4.8 16.0 1.0 CG2 A:VAL42 4.9 18.9 1.0 CG A:ARG57 4.9 19.0 1.0 CG B:ARG57 4.9 14.2 1.0 CG2 B:VAL42 5.0 14.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of RV1284 in the Presence of Polycarpine at Mildly Acidic pH


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 RV1284 in the Presence of Polycarpine at Mildly Acidic pH within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl202 b:22.3 occ:1.00 O C:HOH328 3.1 24.5 1.0 NH1 D:ARG57 3.2 15.1 1.0 NH1 C:ARG57 3.2 16.4 1.0 O D:HOH347 3.3 27.6 1.0 CD D:ARG57 3.7 22.6 1.0 CD C:ARG57 3.8 19.0 1.0 CG1 C:VAL55 4.2 13.0 1.0 CG1 D:VAL55 4.2 17.1 1.0 CZ D:ARG57 4.2 20.6 1.0 CZ C:ARG57 4.3 21.4 1.0 CD1 C:TYR43 4.4 15.6 1.0 NE D:ARG57 4.4 29.9 1.0 NE C:ARG57 4.5 27.1 1.0 CD1 D:TYR43 4.5 17.5 1.0 CB C:VAL42 4.6 19.1 1.0 CE1 C:TYR43 4.7 23.1 1.0 CB D:VAL42 4.7 13.0 1.0 CB C:VAL55 4.8 14.2 1.0 CE1 D:TYR43 4.9 20.0 1.0 CG2 D:VAL42 4.9 17.9 1.0 CG C:ARG57 4.9 19.9 1.0 CG D:ARG57 4.9 22.1 1.0 CB D:VAL55 4.9 17.2 1.0 CG2 C:VAL42 4.9 17.9 1.0

L.Nienaber, E.Cave-Freeman, M.Cross, L.Mason, U.M.Bailey, P.Amani, R.Davis, P.Taylor, A.Hofmann. Chemical Probing Suggests Redox-Regulation of the Carbonic Anhydrase Activity of Mycobacterial RV1284. Febs J. 2015.
ISSN: ISSN 1742-464X
PubMed: 25929542
DOI: 10.1111/FEBS.13313