Chlorine in PDB 4b0h: B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121)

All present enzymatic activity of B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121):
3.6.1.23;

The structure of B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121), PDB code: 4b0h was solved by J.Timm, J.Garcia-Nafria, C.Harrison, J.P.Turkenburg, K.S.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.04 / 1.18
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.030, 71.310, 91.880, 90.00, 90.00, 90.00
R / Rfree (%)	11.712 / 16.006

The structure of B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121) also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121) (pdb code 4b0h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121), PDB code: 4b0h:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1133 b:21.4 occ:0.70 O A:HOH2282 2.5 30.4 1.0 O A:HOH2118 2.7 24.8 1.0 ND1 A:HIS59 2.9 9.6 1.0 O A:HOH2238 3.3 19.6 1.0 CE1 C:HIS59 3.5 6.9 1.0 CZ2 A:TRP25 3.7 5.0 1.0 CE1 A:HIS59 3.7 9.5 1.0 CH2 A:TRP25 3.8 5.5 1.0 CE A:MET116 3.9 17.1 0.5 CE C:MET78 3.9 12.8 1.0 CG A:HIS59 4.0 6.7 1.0 SD A:MET78 4.1 12.6 1.0 ND1 C:HIS59 4.1 6.8 1.0 NE2 C:HIS59 4.2 6.4 1.0 CB A:HIS59 4.3 6.1 1.0 CD A:ARG114 4.3 6.1 1.0 SD A:MET116 4.4 14.9 0.2 O A:HOH2281 4.6 22.9 1.0 O A:HOH2119 4.6 16.1 1.0 SD C:MET116 4.7 17.2 0.5 CG A:ARG114 4.8 5.9 1.0 SD C:MET78 4.8 11.7 1.0 CL C:CL1145 4.9 10.2 0.7 CE A:MET78 4.9 14.6 1.0 CE2 A:TRP25 4.9 5.0 1.0 NE2 A:HIS59 4.9 7.4 1.0 SD A:MET116 4.9 11.2 0.2

Chlorine binding site 2 out of 2 in the B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of B. Subtilis Dutpase Yncf in Complex with Du, Ppi and Mg B (P212121) within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl1145 b:10.2 occ:0.70 ND1 C:HIS59 3.0 6.8 1.0 O A:HOH2118 3.1 24.8 1.0 O A:HOH2238 3.2 19.6 1.0 NE2 B:HIS59 3.3 9.4 1.0 CE C:MET116 3.7 16.6 0.5 CZ2 C:TRP25 3.8 5.4 1.0 CE1 C:HIS59 3.9 6.9 1.0 CE B:MET78 3.9 12.2 1.0 CH2 C:TRP25 3.9 5.4 1.0 CE C:MET116 3.9 20.6 0.5 CD C:ARG114 4.0 7.2 1.0 CG C:HIS59 4.0 5.9 1.0 CD2 B:HIS59 4.0 5.0 1.0 CB C:HIS59 4.2 5.3 1.0 CE1 B:HIS59 4.2 4.7 1.0 SD C:MET78 4.3 11.7 1.0 CG C:ARG114 4.4 6.6 1.0 O A:HOH2119 4.6 16.1 1.0 NE C:ARG114 4.6 7.1 1.0 SD B:MET116 4.7 18.5 0.5 CL A:CL1133 4.9 21.4 0.7 SD B:MET78 4.9 9.6 1.0 CE2 C:TRP25 5.0 5.1 1.0

J.Garcia-Nafria, J.Timm, C.Harrison, J.P.Turkenburg, K.S.Wilson. Tying Down the Arm in Bacillus Dutpase: Structure and Mechanism Acta Crystallogr.,Sect.D V. 69 1367 2013.
ISSN: ISSN 0907-4449
PubMed: 23897460
DOI: 10.1107/S090744491300735X