Iron in PDB 8iis: Msmudgx H109S/R184A Double Mutant

All present enzymatic activity of Msmudgx H109S/R184A Double Mutant:
3.2.2.27;

The structure of Msmudgx H109S/R184A Double Mutant, PDB code: 8iis was solved by S.Aroli, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.48 / 1.61
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	36.36, 51.65, 54.58, 90, 105, 90
R / Rfree (%)	15.3 / 17

The binding sites of Iron atom in the Msmudgx H109S/R184A Double Mutant (pdb code 8iis). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Msmudgx H109S/R184A Double Mutant, PDB code: 8iis:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Msmudgx H109S/R184A Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Msmudgx H109S/R184A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:8.3 occ:1.00 FE1 A:SF4301 0.0 8.3 1.0 SG A:CYS120 2.3 7.2 1.0 S2 A:SF4301 2.3 6.6 1.0 S3 A:SF4301 2.3 6.8 1.0 S4 A:SF4301 2.3 7.1 1.0 FE3 A:SF4301 2.7 8.7 1.0 FE4 A:SF4301 2.7 9.2 1.0 FE2 A:SF4301 2.7 8.9 1.0 CB A:CYS120 3.2 6.9 1.0 S1 A:SF4301 3.9 6.9 1.0 CA A:CYS120 3.9 7.2 1.0 N A:LYS94 4.0 6.8 1.0 CD1 A:TRP123 4.2 8.4 1.0 CB A:LYS94 4.4 8.9 1.0 NE1 A:TRP123 4.6 8.1 1.0 SG A:CYS24 4.6 7.2 1.0 N A:CYS120 4.7 7.1 1.0 SG A:CYS27 4.7 8.2 1.0 CA A:LYS94 4.7 7.7 1.0 ND1 A:HIS95 4.8 7.5 1.0 CA A:VAL93 4.9 8.3 1.0 CB A:VAL93 4.9 11.4 1.0 N A:HIS95 4.9 5.9 1.0 C A:VAL93 4.9 7.9 1.0

Iron binding site 2 out of 4 in the Msmudgx H109S/R184A Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Msmudgx H109S/R184A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:8.9 occ:1.00 FE2 A:SF4301 0.0 8.9 1.0 S4 A:SF4301 2.2 7.1 1.0 S1 A:SF4301 2.3 6.9 1.0 SG A:CYS27 2.3 8.2 1.0 S3 A:SF4301 2.3 6.8 1.0 FE4 A:SF4301 2.7 9.2 1.0 FE1 A:SF4301 2.7 8.3 1.0 FE3 A:SF4301 2.7 8.7 1.0 CB A:CYS27 3.4 9.0 1.0 N A:CYS27 3.4 8.1 1.0 CA A:CYS27 3.8 8.0 1.0 S2 A:SF4301 3.9 6.6 1.0 C A:GLY26 4.1 9.5 1.0 C A:CYS27 4.2 7.8 1.0 O A:CYS27 4.3 9.4 1.0 CB A:LEU29 4.5 8.1 1.0 CA A:GLY26 4.5 9.0 1.0 N A:GLY26 4.5 8.2 1.0 N A:LEU29 4.6 8.8 1.0 SG A:CYS120 4.7 7.2 1.0 ND1 A:HIS95 4.8 7.5 1.0 CB A:CYS120 4.8 6.9 1.0 SG A:CYS24 4.9 7.2 1.0 O A:GLY26 4.9 10.8 1.0 CG A:LEU29 4.9 8.2 1.0 N A:GLY28 5.0 9.9 1.0 CD1 A:LEU29 5.0 8.0 1.0

Iron binding site 3 out of 4 in the Msmudgx H109S/R184A Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Msmudgx H109S/R184A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:8.7 occ:1.00 FE3 A:SF4301 0.0 8.7 1.0 S1 A:SF4301 2.3 6.9 1.0 S4 A:SF4301 2.3 7.1 1.0 S2 A:SF4301 2.3 6.6 1.0 SG A:CYS24 2.3 7.2 1.0 FE4 A:SF4301 2.7 9.2 1.0 FE1 A:SF4301 2.7 8.3 1.0 FE2 A:SF4301 2.7 8.9 1.0 CB A:CYS24 3.3 8.1 1.0 N A:GLY26 3.6 8.2 1.0 S3 A:SF4301 3.9 6.8 1.0 CA A:GLY26 4.0 9.0 1.0 NE1 A:TRP123 4.1 8.1 1.0 C A:CYS24 4.2 8.7 1.0 O A:CYS24 4.3 10.2 1.0 N A:CYS27 4.3 8.1 1.0 CA A:CYS24 4.4 8.0 1.0 CB A:ALA4 4.5 8.7 1.0 N A:ARG25 4.5 8.5 1.0 CD1 A:TRP123 4.5 8.4 1.0 C A:GLY26 4.5 9.5 1.0 C A:ARG25 4.6 9.3 1.0 ND1 A:HIS95 4.6 7.5 1.0 SG A:CYS120 4.7 7.2 1.0 CA A:ARG25 4.9 9.5 1.0 CE1 A:HIS95 4.9 10.3 1.0 SG A:CYS27 5.0 8.2 1.0

Iron binding site 4 out of 4 in the Msmudgx H109S/R184A Double Mutant


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Msmudgx H109S/R184A Double Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:9.2 occ:1.00 FE4 A:SF4301 0.0 9.2 1.0 S3 A:SF4301 2.2 6.8 1.0 S1 A:SF4301 2.3 6.9 1.0 S2 A:SF4301 2.3 6.6 1.0 ND1 A:HIS95 2.3 7.5 1.0 FE3 A:SF4301 2.7 8.7 1.0 FE2 A:SF4301 2.7 8.9 1.0 FE1 A:SF4301 2.7 8.3 1.0 CE1 A:HIS95 3.2 10.3 1.0 CG A:HIS95 3.3 7.5 1.0 CB A:HIS95 3.7 6.8 1.0 S4 A:SF4301 3.8 7.1 1.0 N A:HIS95 4.0 5.9 1.0 NE2 A:HIS95 4.3 9.1 1.0 CD2 A:HIS95 4.4 8.3 1.0 CA A:HIS95 4.4 7.0 1.0 C A:LYS94 4.5 8.3 1.0 N A:TYR30 4.5 9.0 1.0 SG A:CYS27 4.6 8.2 1.0 CB A:TYR30 4.7 8.8 1.0 SG A:CYS24 4.7 7.2 1.0 N A:LYS94 4.7 6.8 1.0 SG A:CYS120 4.7 7.2 1.0 CB A:LEU29 4.8 8.1 1.0 CA A:TYR30 4.8 9.4 1.0 CB A:LYS94 4.9 8.9 1.0 CA A:LYS94 4.9 7.7 1.0 CB A:CYS24 4.9 8.1 1.0 O A:CYS24 5.0 10.2 1.0

S.Aroli, E.J.Woo, B.Gopal, U.Varshney. Mutational and Structural Analyses of Udgx: Insights Into the Active Site Pocket Architecture and Its Evolution. Nucleic Acids Res. 2023.
ISSN: ESSN 1362-4962
PubMed: 37283083
DOI: 10.1093/NAR/GKAD486