Zinc in PDB 4ewl: Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site

All present enzymatic activity of Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site:
3.5.1.103;

The structure of Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site, PDB code: 4ewl was solved by S.G.Broadley, B.T.Sewell, B.W.Weber, M.J.Marakalala, D.J.Steenkamp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	76.67 / 1.85
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	147.379, 71.903, 97.681, 90.00, 128.29, 90.00
R / Rfree (%)	18.9 / 22.4

The binding sites of Zinc atom in the Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site (pdb code 4ewl). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site, PDB code: 4ewl:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn403 b:14.8 occ:1.00 ND1 A:HIS13 2.0 15.3 1.0 O A:ACT404 2.0 21.2 1.0 OD2 A:ASP16 2.0 19.1 1.0 NE2 A:HIS147 2.1 13.8 1.0 OD1 A:ASP16 2.3 17.0 1.0 CG A:ASP16 2.5 14.5 1.0 OXT A:ACT404 2.6 20.2 1.0 C A:ACT404 2.6 23.6 1.0 CE1 A:HIS13 2.9 16.4 1.0 CE1 A:HIS147 3.0 14.3 1.0 CG A:HIS13 3.0 13.9 1.0 CD2 A:HIS147 3.1 14.4 1.0 CB A:HIS13 3.4 14.0 1.0 N A:HIS13 4.0 12.2 1.0 NE2 A:HIS13 4.1 14.8 1.0 CB A:ASP16 4.1 14.6 1.0 CB A:ALA12 4.1 14.4 1.0 CH3 A:ACT404 4.1 30.8 1.0 ND1 A:HIS147 4.1 15.8 1.0 CD2 A:HIS13 4.1 14.0 1.0 OH A:TYR142 4.2 36.0 1.0 CG A:HIS147 4.2 13.2 1.0 CA A:HIS13 4.3 11.9 1.0 OH A:TYR136 4.7 15.8 1.0 OD1 A:ASP15 4.7 19.9 1.0 C A:ALA12 4.7 14.8 1.0 CD2 A:HIS144 4.8 17.7 1.0 CA A:ALA12 4.9 12.9 1.0 C1 A:GOL405 4.9 19.4 1.0 O A:HIS13 5.0 13.3 1.0 CA A:ASP16 5.0 13.2 1.0 CG A:HIS144 5.0 17.0 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Mshb with Glycerol and Acetate Bound in the Active Site within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn401 b:15.0 occ:1.00 O B:ACT402 1.9 18.9 1.0 ND1 B:HIS13 2.0 19.1 1.0 NE2 B:HIS147 2.0 16.6 1.0 OD2 B:ASP16 2.1 18.1 1.0 OD1 B:ASP16 2.3 20.0 1.0 CG B:ASP16 2.5 15.0 1.0 C B:ACT402 2.6 25.7 1.0 OXT B:ACT402 2.6 22.2 1.0 CE1 B:HIS147 2.9 16.9 1.0 CE1 B:HIS13 3.0 16.7 1.0 CG B:HIS13 3.1 14.8 1.0 CD2 B:HIS147 3.1 20.5 1.0 CB B:HIS13 3.4 15.0 1.0 O B:HOH770 4.0 56.2 1.0 OH B:TYR142 4.0 44.5 1.0 CB B:ASP16 4.1 15.6 1.0 ND1 B:HIS147 4.1 17.4 1.0 CH3 B:ACT402 4.1 27.4 1.0 N B:HIS13 4.1 13.6 1.0 NE2 B:HIS13 4.1 16.0 1.0 CB B:ALA12 4.1 15.7 1.0 CD2 B:HIS13 4.2 16.4 1.0 CG B:HIS147 4.2 17.6 1.0 CA B:HIS13 4.3 14.0 1.0 OD1 B:ASP15 4.6 18.6 1.0 OH B:TYR136 4.6 16.4 1.0 C B:ALA12 4.8 13.3 1.0 O B:HIS13 4.9 12.5 1.0 CA B:ALA12 5.0 15.3 1.0

S.G.Broadley, J.C.Gumbart, B.W.Weber, M.J.Marakalala, D.J.Steenkamp, B.T.Sewell. A New Crystal Form of Mshb From Mycobacterium Tuberculosis with Glycerol and Acetate in the Active Site Suggests the Catalytic Mechanism. Acta Crystallogr.,Sect.D V. 68 1450 2012.
ISSN: ISSN 0907-4449
PubMed: 23090394
DOI: 10.1107/S090744491203449X