Manganese 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:

Iron

(Fe)

2 atoms

The binding sites of Manganese 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 Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of Feii/Mnii Ctcadd From Chlamydia Trachomatis, PDB code: 8va9:
Jump to Manganese binding site number: 1; 2;

Manganese 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 Manganese with other atoms in the Mn 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:Mn302 b:61.6 occ:0.85 OD1 A:ASP178 1.9 69.5 1.0 O A:HOH416 2.0 37.2 0.8 OE1 A:GLU142 2.0 73.0 1.0 ND1 A:HIS181 2.2 65.2 1.0 O A:HOH411 2.3 37.2 0.8 O A:HOH424 2.4 37.2 0.8 CE1 A:HIS181 3.0 75.8 1.0 CG A:ASP178 3.0 70.4 1.0 CD A:GLU142 3.0 63.2 1.0 CG A:HIS181 3.3 64.3 1.0 OD2 A:ASP178 3.4 72.5 1.0 OE2 A:GLU142 3.5 64.0 1.0 CB A:HIS181 3.8 63.3 1.0 OD1 A:ASN77 3.9 62.0 1.0 FE A:FE2301 4.0 72.2 0.8 OE1 A:GLU81 4.1 80.3 1.0 NE2 A:HIS181 4.1 59.4 1.0 NE2 A:HIS174 4.2 69.3 1.0 CG A:GLU142 4.3 61.3 1.0 CB A:ASP178 4.3 62.6 1.0 CD2 A:HIS181 4.3 59.8 1.0 CD2 A:HIS174 4.3 79.8 1.0 CA A:ASP178 4.4 68.6 1.0 ND2 A:ASN77 4.5 58.9 1.0 CG A:ASN77 4.6 59.2 1.0 CB A:GLU142 4.8 59.5 1.0 N A:ASP178 4.9 58.2 1.0

Manganese 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 Manganese with other atoms in the Mn 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:Mn303 b:63.0 occ:0.95 OD1 B:ASP178 2.0 70.1 1.0 O B:HOH407 2.0 37.2 0.9 ND1 B:HIS181 2.2 62.3 1.0 OE2 B:GLU142 2.3 63.6 1.0 O B:HOH419 2.5 37.2 0.9 CG B:ASP178 2.9 70.0 1.0 CE1 B:HIS181 2.9 68.2 1.0 OD2 B:ASP178 3.2 74.8 1.0 CD B:GLU142 3.2 69.2 1.0 OE2 B:GLU81 3.4 78.1 1.0 CG B:HIS181 3.4 60.7 1.0 CG B:GLU142 3.5 56.1 1.0 CB B:HIS181 3.9 64.2 1.0 OD1 B:ASN77 4.1 61.5 1.0 FE B:FE2302 4.1 85.8 0.9 CD2 B:HIS174 4.1 77.7 1.0 NE2 B:HIS181 4.1 64.1 1.0 NE2 B:HIS174 4.2 72.8 1.0 ND2 B:ASN77 4.3 63.2 1.0 CB B:ASP178 4.3 67.5 1.0 CD2 B:HIS181 4.4 58.9 1.0 OE1 B:GLU142 4.4 64.3 1.0 CD B:GLU81 4.4 71.5 1.0 CG B:ASN77 4.6 64.1 1.0 CA B:ASP178 4.7 63.9 1.0 CB B:GLU142 4.7 66.6 1.0 CE1 B:PHE54 4.8 62.4 1.0 CG B:GLU81 4.9 67.9 1.0 CE1 B:HIS88 5.0 77.6 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