Iron in PDB 4qm8: Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE

All present enzymatic activity of Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE:
1.13.11.20;

The structure of Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE, PDB code: 4qm8 was solved by S.H.Hartman, C.M.Driggers, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.51 / 2.82
Space group	P 43 2 2
Cell size a, b, c (Å), α, β, γ (°)	65.830, 65.830, 197.190, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 25.4

The binding sites of Iron atom in the Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE (pdb code 4qm8). 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 of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE, PDB code: 4qm8:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:58.1 occ:1.00 NE2 A:HIS125 2.1 55.5 1.0 NE2 A:HIS77 2.1 62.0 1.0 NE2 A:HIS75 2.2 43.0 1.0 O A:HOH338 2.3 85.8 1.0 SG A:CYS202 2.6 0.6 0.0 CE1 A:HIS125 2.8 55.5 1.0 CE1 A:HIS77 3.1 60.8 1.0 CD2 A:HIS75 3.1 45.4 1.0 CD2 A:HIS77 3.1 62.5 1.0 N A:CYS202 3.1 99.0 0.0 O A:HOH333 3.2 37.6 1.0 CE1 A:HIS75 3.2 66.5 1.0 CD2 A:HIS125 3.3 53.8 1.0 OH A:TYR141 3.6 74.1 1.0 CB A:CYS202 3.9 92.0 0.0 CA A:CYS202 4.0 97.1 0.0 ND1 A:HIS125 4.0 49.4 1.0 ND1 A:HIS77 4.2 66.0 1.0 CE1 A:TYR141 4.2 62.3 1.0 CG A:HIS77 4.3 56.6 1.0 CG A:HIS125 4.3 50.6 1.0 ND1 A:HIS75 4.3 68.8 1.0 CG A:HIS75 4.3 47.9 1.0 CZ A:TYR141 4.3 62.8 1.0 CE A:MSE127 4.6 96.0 1.0 O A:HOH337 4.9 49.9 1.0 OG A:SER119 5.0 58.6 1.0

Iron binding site 2 out of 2 in the Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of A Putative Cysteine Dioxygnase From Bacillus Subtilis: A Alternative Modeling of 3EQE within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:68.5 occ:1.00 NE2 B:HIS75 2.1 53.0 1.0 SG B:CYS202 2.1 71.0 0.0 NE2 B:HIS77 2.2 51.4 1.0 N B:CYS202 2.2 84.7 0.0 NE2 B:HIS125 2.3 76.5 1.0 O B:HOH325 2.3 46.2 1.0 CE1 B:HIS75 2.9 59.1 1.0 CE1 B:HIS125 2.9 74.3 1.0 CE1 B:HIS77 3.1 62.7 1.0 OH B:TYR141 3.1 73.7 1.0 CB B:CYS202 3.2 64.5 0.0 CD2 B:HIS75 3.2 68.8 1.0 CD2 B:HIS77 3.2 65.1 1.0 O B:HOH321 3.2 45.2 1.0 CA B:CYS202 3.2 70.9 0.0 CD2 B:HIS125 3.5 68.7 1.0 CZ B:TYR141 4.1 68.0 1.0 ND1 B:HIS75 4.1 63.1 1.0 ND1 B:HIS125 4.2 65.0 1.0 CE1 B:TYR141 4.2 60.0 1.0 ND1 B:HIS77 4.2 73.2 1.0 C B:CYS202 4.3 62.7 0.0 CG B:HIS75 4.3 65.6 1.0 OXT B:CYS202 4.3 71.6 1.0 CG B:HIS77 4.3 69.5 1.0 CG B:HIS125 4.4 60.6 1.0 O B:HOH324 4.8 39.0 1.0 OG B:SER119 5.0 70.5 1.0

C.M.Driggers, S.H.Hartman, P.A.Karplus. Structures of Arg- and Gln-Type Bacterial Cysteine Dioxygenase Homologs Protein Sci. 2014.
ISSN: ESSN 1469-896X
DOI: 10.1002/PRO.2587