Chlorine in PDB 4g61: Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate

All present enzymatic activity of Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate:
3.1.3.25;

The structure of Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate, PDB code: 4g61 was solved by S.Bhattacharyya, D.Dutta, A.K.Ghosh, A.K.Das, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.67 / 2.30
Space group	P 21 2 21
Cell size a, b, c (Å), α, β, γ (°)	60.709, 63.054, 141.617, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 25.5

The structure of Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate also contains other interesting chemical elements:

Magnesium

(Mg)

6 atoms

The binding sites of Chlorine atom in the Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate (pdb code 4g61). 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 Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate, PDB code: 4g61:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate


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 Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:22.3 occ:1.00 O A:HOH474 2.8 12.9 1.0 O B:HOH476 3.0 30.1 1.0 NH2 A:ARG191 3.0 15.6 1.0 O B:HOH475 3.1 21.1 1.0 NE A:ARG191 3.1 11.7 1.0 CZ A:ARG191 3.5 12.3 1.0 O3 B:DTO307 3.9 45.2 0.5 CB A:LEU187 4.0 9.9 1.0 C4 B:DTO307 4.0 45.5 0.5 CG2 A:VAL182 4.0 8.2 1.0 CG1 A:VAL182 4.0 8.2 1.0 O A:HOH475 4.2 13.6 1.0 CD2 A:LEU187 4.2 8.3 1.0 O2 B:DTO307 4.2 21.8 0.5 CD1 A:LEU187 4.3 9.1 1.0 CD A:ARG191 4.3 9.5 1.0 O A:LEU187 4.3 10.6 1.0 CG A:LEU187 4.3 11.8 1.0 CG A:ARG191 4.4 11.1 1.0 C3 B:DTO307 4.5 45.5 0.5 C2 B:DTO307 4.5 22.4 0.5 OD2 A:ASP122 4.6 11.9 1.0 C A:LEU187 4.6 10.0 1.0 CB A:VAL182 4.6 7.7 1.0 CA A:LEU187 4.7 10.4 1.0 NH1 A:ARG191 4.9 15.3 1.0 OD1 A:ASP102 4.9 16.1 1.0 NZ A:LYS194 4.9 17.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate


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 Impase/Nadp Phosphatase Complexed with MG2+ and Phosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl306 b:22.7 occ:1.00 O B:HOH498 2.8 26.9 1.0 O A:HOH510 2.9 12.9 1.0 O B:HOH457 3.1 14.7 1.0 S4 B:DTO307 3.2 34.3 0.5 NH2 B:ARG191 3.3 12.6 1.0 NE B:ARG191 3.4 13.5 1.0 CZ B:ARG191 3.8 15.1 1.0 CB B:LEU187 3.9 10.1 1.0 S1 B:DTO307 4.0 41.8 0.5 O B:HOH456 4.0 13.2 1.0 CG1 B:VAL182 4.1 6.8 1.0 C1 B:DTO307 4.3 44.2 0.5 CD2 B:LEU187 4.3 8.9 1.0 CD1 B:LEU187 4.3 7.0 1.0 CG2 B:VAL182 4.3 7.8 1.0 CG B:LEU187 4.4 11.5 1.0 OD2 B:ASP122 4.4 21.4 1.0 O B:LEU187 4.5 8.8 1.0 CD B:ARG191 4.5 11.5 1.0 CG B:ARG191 4.6 10.9 1.0 NZ B:LYS194 4.7 17.8 1.0 CA B:LEU187 4.7 10.4 1.0 S4 B:DTO307 4.8 48.4 0.5 C B:LEU187 4.8 10.7 1.0 CB B:VAL182 4.8 9.6 1.0 C4 B:DTO307 4.9 27.8 0.5 OD1 B:ASP102 4.9 15.2 1.0 OE2 A:GLU101 5.0 24.0 1.0

A.Dutta, S.Bhattacharyya, D.Dutta, A.K.Das. Structural Elucidation of the Binding Site and Mode of Inhibition of Li(+) and Mg(2+) in Inositol Monophosphatase Febs J. 2014.
ISSN: ISSN 1742-464X
PubMed: 25263816
DOI: 10.1111/FEBS.13070