Zinc in PDB 4def: Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis

All present enzymatic activity of Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis:
4.1.2.13;

The structure of Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis, PDB code: 4def was solved by G.C.Capodagli, S.D.Pegan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.34 / 1.64
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	60.655, 119.708, 164.826, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 19.9

The structure of Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Zinc atom in the Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis (pdb code 4def). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis, PDB code: 4def:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn401 b:32.9 occ:1.00 NE2 A:HIS96 2.0 28.9 1.0 O A:HOH907 2.0 37.5 1.0 ND1 A:HIS252 2.1 26.1 1.0 O A:HOH917 2.2 35.8 1.0 NE2 A:HIS212 2.2 56.2 1.0 CE1 A:HIS212 2.8 58.3 1.0 CD2 A:HIS96 3.0 27.3 1.0 CE1 A:HIS96 3.0 27.4 1.0 CE1 A:HIS252 3.0 26.7 1.0 CG A:HIS252 3.2 27.0 1.0 CD2 A:HIS212 3.4 57.5 1.0 CB A:HIS252 3.6 27.6 1.0 O A:HOH808 3.7 17.2 1.0 OD1 A:ASN274 4.0 26.0 1.0 ND1 A:HIS212 4.0 59.2 1.0 ND1 A:HIS96 4.1 27.0 1.0 CG A:HIS96 4.1 27.5 1.0 OD1 A:ASP95 4.2 27.5 1.0 NE2 A:HIS252 4.2 25.1 1.0 CD2 A:HIS252 4.3 26.0 1.0 CG A:HIS212 4.4 59.6 1.0 O A:HOH923 4.4 42.8 1.0 OD2 A:ASP95 4.5 27.6 1.0 CA A:HIS252 4.5 28.2 1.0 O A:HOH918 4.8 44.5 1.0 CG A:ASP95 4.8 27.4 1.0 N A:GLY253 4.9 35.2 1.0 CG A:ASN274 4.9 23.2 1.0 O A:HOH751 5.0 51.7 1.0 CB A:ASN274 5.0 22.7 1.0

Zinc binding site 2 out of 2 in the Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From M. Tuberculosis within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn402 b:27.5 occ:1.00 ND1 A:HIS344 1.9 23.4 1.0 NE2 A:HIS346 2.2 37.3 1.0 O A:HOH600 2.3 29.9 1.0 CE1 A:HIS344 2.8 24.5 1.0 CG A:HIS344 3.0 23.7 1.0 CE1 A:HIS346 3.1 37.9 1.0 CD2 A:HIS346 3.1 39.8 1.0 CB A:HIS344 3.5 26.3 1.0 O A:HOH578 3.8 26.3 1.0 NE2 A:HIS344 4.0 24.7 1.0 CA A:HIS344 4.0 28.2 1.0 CD2 A:HIS344 4.1 24.4 1.0 ND1 A:HIS346 4.2 39.2 1.0 CG A:HIS346 4.3 40.9 1.0 C A:HIS344 4.9 32.2 1.0 O A:HIS344 4.9 33.7 1.0

S.D.Pegan, K.Rukseree, G.C.Capodagli, E.A.Baker, O.Krasnykh, S.G.Franzblau, A.D.Mesecar. Active Site Loop Dynamics of A Class Iia Fructose 1,6-Bisphosphate Aldolase From Mycobacterium Tuberculosis. Biochemistry V. 52 912 2013.
ISSN: ISSN 0006-2960
PubMed: 23298222
DOI: 10.1021/BI300928U