Chlorine in PDB 2dua: Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++

The structure of Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++, PDB code: 2dua was solved by O.Herzberg, C.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.78 / 2.00
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	74.890, 79.180, 93.430, 90.00, 90.00, 90.00
R / Rfree (%)	15.6 / 21.9

The structure of Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++ also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++ (pdb code 2dua). 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 Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++, PDB code: 2dua:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++


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 Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl548 b:14.6 occ:0.50 NA A:NA314 2.8 19.8 1.0 O A:HOH391 3.3 19.0 1.0 CL A:CL549 3.5 13.2 0.5 CE A:MET66 3.5 13.2 1.0 OH A:TYR50 4.3 13.2 1.0 CE2 A:TYR50 4.4 10.7 1.0 O A:HIS23 4.6 11.8 1.0 CZ A:TYR50 4.6 13.1 1.0 CB A:ASN24 4.8 9.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++


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 Phosphonopyruvate Hydrolase Complex with Oxalate and Mg++ within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl549 b:13.2 occ:0.50 NA A:NA314 2.8 19.8 1.0 ND2 A:ASN24 3.1 8.0 1.0 CL A:CL548 3.5 14.6 0.5 CB A:ASN24 3.7 9.8 1.0 CG A:ASN24 3.8 8.7 1.0 CD2 A:HIS23 4.1 12.3 1.0 O A:HIS23 4.2 11.8 1.0 CB A:SER49 4.5 10.1 1.0 OG A:SER49 4.7 9.2 1.0 C A:HIS23 4.8 12.1 1.0 O A:HOH327 4.8 19.5 1.0 CA A:ASN24 4.9 10.7 1.0 NE2 A:HIS23 5.0 15.3 1.0

C.C.H.Chen, Y.Han, W.Niu, A.N.Kulakova, A.Howard, J.P.Quinn, D.Dunaway-Mariano, O.Herzberg. Structure and Kinetics of Phosphonopyruvate Hydrolase From Voriovorax Sp. PAL2: New Insight Into the Divergence of Catalysis Within the Pep Mutase/Isocitrate Lyase Superfamily Biochemistry V. 45 11491 2006.
ISSN: ISSN 0006-2960
PubMed: 16981709
DOI: 10.1021/BI061208L