Zinc in PDB 4del: 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: 4del was solved by S.D.Pegan, A.D.Mesecar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.74 / 1.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	61.797, 119.605, 164.101, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 20.5

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 4del). 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: 4del:
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:Zn402 b:16.1 occ:1.00 O2 A:PGH404 2.1 16.4 1.0 NE2 A:HIS212 2.1 15.3 1.0 ND1 A:HIS252 2.1 12.6 1.0 NE2 A:HIS96 2.1 18.2 1.0 O1 A:PGH404 2.4 16.4 1.0 N2 A:PGH404 2.9 16.6 1.0 C1 A:PGH404 3.0 16.2 1.0 CE1 A:HIS252 3.0 16.5 1.0 CE1 A:HIS212 3.0 16.7 1.0 CE1 A:HIS96 3.1 16.5 1.0 CD2 A:HIS212 3.1 16.6 1.0 CG A:HIS252 3.1 14.3 1.0 CD2 A:HIS96 3.2 16.6 1.0 CB A:HIS252 3.5 15.8 1.0 OD1 A:ASN274 4.1 19.1 1.0 NE2 A:HIS252 4.2 15.6 1.0 ND1 A:HIS212 4.2 17.7 1.0 OD1 A:ASP95 4.2 15.4 1.0 ND1 A:HIS96 4.2 17.0 1.0 CG A:HIS212 4.2 16.9 1.0 CD2 A:HIS252 4.2 15.0 1.0 OD2 A:ASP95 4.3 14.8 1.0 CG A:HIS96 4.3 17.3 1.0 C2 A:PGH404 4.4 15.1 1.0 CA A:HIS252 4.4 15.7 1.0 N A:GLY253 4.5 15.3 1.0 CG A:ASP95 4.7 16.8 1.0 O1P A:PGH404 4.7 14.3 1.0 CG2 A:VAL165 4.8 22.9 1.0 CB A:ASN274 4.9 12.7 1.0 CG A:ASN274 4.9 13.6 1.0 CG1 A:VAL165 4.9 22.2 1.0 C A:HIS252 5.0 15.4 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:Zn403 b:28.2 occ:1.00 ND1 A:HIS344 1.3 2.0 0.5 CE1 A:HIS344 1.9 9.2 0.5 NE2 A:HIS346 2.1 30.3 1.0 O A:HOH992 2.5 26.0 1.0 ND1 A:HIS344 2.5 15.7 0.5 CG A:HIS344 2.6 13.4 0.5 CD2 A:HIS346 3.0 31.3 1.0 NE2 A:HIS344 3.1 13.9 0.5 CE1 A:HIS346 3.2 31.9 1.0 CD2 A:HIS344 3.4 11.3 0.5 CB A:HIS344 3.4 19.4 0.5 CE1 A:HIS344 3.5 16.3 0.5 CG A:HIS344 3.5 17.8 0.5 CB A:HIS344 3.7 21.2 0.5 O A:HOH993 3.7 37.5 1.0 CA A:HIS344 4.0 21.7 0.5 CA A:HIS344 4.1 20.4 0.5 CG A:HIS346 4.2 30.4 1.0 ND1 A:HIS346 4.2 31.8 1.0 O A:HOH669 4.3 29.9 1.0 NE2 A:HIS344 4.6 15.6 0.5 CD2 A:HIS344 4.7 14.8 0.5 O A:SER341 4.8 16.2 1.0 O A:HIS344 4.8 23.3 0.5 C A:HIS344 4.9 22.9 0.5

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