Iron in PDB 8va9: Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis

The structure of Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis, PDB code: 8va9 was solved by H.N.Phan, P.D.Swartz, T.M.Makris, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.56 / 2.35
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	93.124, 93.124, 121.046, 90, 90, 120
R / Rfree (%)	24.6 / 30.7

The structure of Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis also contains other interesting chemical elements:

Manganese

(Mn)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis (pdb code 8va9). 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 Feii/Mnii Ctcadd From Chlamydia Trachomatis, PDB code: 8va9:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis


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 Feii/Mnii Ctcadd From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:72.2 occ:0.85 NE2 A:HIS174 2.0 69.3 1.0 O A:HOH411 2.3 37.2 0.8 OE1 A:GLU81 2.3 80.3 1.0 ND1 A:HIS88 2.4 80.5 1.0 OE2 A:GLU81 2.4 75.2 1.0 CE1 A:HIS174 2.6 83.2 1.0 CD A:GLU81 2.7 70.5 1.0 O A:HOH424 2.9 37.2 0.8 CD2 A:HIS174 3.2 79.8 1.0 CE1 A:HIS88 3.3 77.4 1.0 CG A:HIS88 3.5 73.2 1.0 O A:HOH416 3.7 37.2 0.8 CB A:HIS88 3.8 70.8 1.0 ND1 A:HIS174 3.8 75.2 1.0 OH A:TYR170 3.9 78.5 1.0 MN A:MN302 4.0 61.6 0.8 CG A:HIS174 4.2 73.9 1.0 CG A:GLU81 4.2 62.1 1.0 NE2 A:HIS88 4.4 75.0 1.0 CD2 A:HIS88 4.5 76.9 1.0 CZ A:TYR170 4.6 74.7 1.0 CE1 A:TYR170 4.7 70.2 1.0 CB A:GLU81 4.9 60.3 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis


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 Feii/Mnii Ctcadd From Chlamydia Trachomatis within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe302 b:85.8 occ:0.95 OE2 B:GLU81 2.0 78.1 1.0 NE2 B:HIS174 2.1 72.8 1.0 ND1 B:HIS88 2.4 74.5 1.0 CE1 B:HIS174 2.7 80.1 1.0 CD B:GLU81 2.7 71.5 1.0 OE1 B:GLU81 2.8 66.0 1.0 O B:HOH419 2.9 37.2 0.9 CE1 B:HIS88 3.2 77.6 1.0 CD2 B:HIS174 3.3 77.7 1.0 CG B:HIS88 3.4 68.5 1.0 CB B:HIS88 3.8 68.5 1.0 OH B:TYR170 3.9 64.1 1.0 ND1 B:HIS174 3.9 68.2 1.0 MN B:MN303 4.1 63.0 0.9 O B:HOH407 4.1 37.2 0.9 CG B:GLU81 4.2 67.9 1.0 CG B:HIS174 4.3 72.2 1.0 NE2 B:HIS88 4.3 70.9 1.0 CD2 B:HIS88 4.5 73.4 1.0 CZ B:TYR170 4.6 68.3 1.0 CE1 B:TYR170 4.6 66.2 1.0

H.N.Phan, P.D.Swartz, M.Gangopadhyay, Y.Guo, A.I.Smirnov, T.M.Makris. Assembly of A Heterobimetallic Fe/Mn Cofactor in the Para -Aminobenzoate Synthase Chlamydia Protein Associating with Death Domains (Cadd) Initiates Long-Range Radical Hole-Hopping. Biochemistry 2024.
ISSN: ISSN 0006-2960
PubMed: 39471288
DOI: 10.1021/ACS.BIOCHEM.4C00326