Iron in PDB 4r5q: Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster

The structure of Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster, PDB code: 4r5q was solved by B.Nocek, T.Skarina, S.Lemak, G.Brown, A.Savchenko, A.Joachimiak, A.Yakunin, Midwest Center For Structural Genomics (Mcsg), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.26 / 2.65
Space group	I 4 2 2
Cell size a, b, c (Å), α, β, γ (°)	117.836, 117.836, 89.412, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 25.3

The structure of Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster (pdb code 4r5q). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster, PDB code: 4r5q:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:43.0 occ:0.91 FE1 A:FES302 0.0 43.0 0.9 HG A:CYS200 1.9 75.0 1.0 S2 A:FES302 2.2 27.2 0.9 S1 A:FES302 2.2 24.4 0.9 SG A:CYS64 2.3 36.4 1.0 SG A:CYS200 2.3 62.5 1.0 HB2 A:CYS64 3.0 44.0 1.0 FE2 A:FES302 3.1 52.2 0.9 CB A:CYS64 3.1 36.7 1.0 HB3 A:CYS200 3.2 82.2 1.0 HB1 A:ALA198 3.2 70.7 1.0 HB3 A:CYS64 3.3 44.0 1.0 CB A:CYS200 3.4 68.5 1.0 HB2 A:LEU67 4.0 33.7 1.0 HB2 A:CYS200 4.0 82.2 1.0 CB A:ALA198 4.0 58.9 1.0 HA A:ALA198 4.0 72.0 1.0 HE2 A:TYR63 4.1 49.0 1.0 HB2 A:ALA198 4.1 70.7 1.0 H A:LYS199 4.2 86.5 1.0 HA A:CYS203 4.2 61.6 1.0 H A:CYS200 4.2 82.0 1.0 HB2 A:CYS203 4.2 60.7 1.0 H A:LEU67 4.4 34.1 1.0 N A:CYS200 4.4 68.3 1.0 CA A:ALA198 4.5 60.0 1.0 CA A:CYS200 4.5 72.6 1.0 CA A:CYS64 4.6 37.3 1.0 CE2 A:TYR63 4.6 40.8 1.0 N A:LYS199 4.6 72.1 1.0 HA A:CYS64 4.7 44.8 1.0 CB A:CYS203 4.8 50.6 1.0 HB3 A:ALA198 4.8 70.7 1.0 SG A:CYS203 4.9 47.6 1.0 HD2 A:TYR63 4.9 49.1 1.0 CB A:LEU67 4.9 28.1 1.0 CA A:CYS203 4.9 51.3 1.0 CB A:ARG66 5.0 35.0 1.0 N A:LEU67 5.0 28.4 1.0 C A:ALA198 5.0 62.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe302 b:52.2 occ:0.91 FE2 A:FES302 0.0 52.2 0.9 S1 A:FES302 2.2 24.4 0.9 S2 A:FES302 2.2 27.2 0.9 SG A:CYS203 2.3 47.6 1.0 SG A:CYS209 2.3 46.6 1.0 HB2 A:CYS203 3.0 60.7 1.0 FE1 A:FES302 3.1 43.0 0.9 HB2 A:CYS209 3.1 57.4 1.0 CB A:CYS209 3.1 47.8 1.0 HB3 A:CYS209 3.1 57.4 1.0 CB A:CYS203 3.2 50.6 1.0 HG A:CYS200 3.6 75.0 1.0 HA A:CYS203 3.6 61.6 1.0 HB2 A:PHE205 3.7 46.0 1.0 HD2 A:PHE205 3.9 46.8 1.0 CA A:CYS203 4.0 51.3 1.0 HB3 A:CYS203 4.0 60.7 1.0 HB2 A:LEU67 4.1 33.7 1.0 HD13 A:LEU67 4.1 32.0 1.0 H A:PHE205 4.2 49.0 1.0 SG A:CYS200 4.5 62.5 1.0 CA A:CYS209 4.6 46.4 1.0 CB A:PHE205 4.6 38.3 1.0 SG A:CYS64 4.7 36.4 1.0 H A:CYS209 4.7 53.6 1.0 HA A:LEU67 4.8 33.2 1.0 CD2 A:PHE205 4.8 39.0 1.0 HA A:CYS209 4.8 55.7 1.0 C A:CYS203 4.9 49.7 1.0 H A:ILE204 4.9 60.9 1.0 N A:PHE205 5.0 40.8 1.0

B.Nocek, T.Skarina, S.Lemak, G.Brown, A.Savchenko, A.Joachimiak, A.Yakunin. Crystal Structure and Nuclease Activity of the Crispr-Associated CAS4 Protein PCAL_0546 From Pyrobaculum Calidifontis Containing A [2FE-2S] Cluster To Be Published.