Iron in PDB 3r2s: 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0)

The structure of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0), PDB code: 3r2s was solved by S.W.Lovell, K.P.Battaile, H.Yao, G.Jepkorir, P.V.Nama, S.Weeratunga, M.Rivera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.61 / 2.10
Space group	F 4 3 2
Cell size a, b, c (Å), α, β, γ (°)	171.162, 171.162, 171.162, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 25.1

The structure of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iron atom in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) (pdb code 3r2s). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0), PDB code: 3r2s:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe155 b:59.8 occ:1.00 O A:HOH204 2.1 41.3 1.0 OE1 A:GLU18 2.2 44.4 1.0 OE1 A:GLU51 2.3 38.0 1.0 O A:HOH214 2.4 38.9 1.0 O A:HOH224 2.5 37.3 1.0 ND1 A:HIS54 2.5 34.7 1.0 CD A:GLU18 3.1 47.8 1.0 CD A:GLU51 3.2 41.8 1.0 OE2 A:GLU51 3.3 43.9 1.0 CE1 A:HIS54 3.4 38.3 1.0 OE2 A:GLU18 3.4 44.7 1.0 CG A:HIS54 3.5 36.6 1.0 FE A:FE156 3.8 60.7 0.5 CB A:HIS54 3.9 28.4 1.0 OG1 A:THR126 4.0 37.9 1.0 CG A:GLU18 4.5 31.0 1.0 OE1 A:GLU93 4.5 53.1 1.0 NE2 A:HIS54 4.5 36.2 1.0 CG A:GLU51 4.6 35.0 1.0 CD2 A:HIS54 4.6 38.4 1.0 CA A:GLU51 4.6 29.5 1.0 CG1 A:VAL96 4.7 35.0 1.0 OE2 A:GLU93 4.8 57.4 1.0 CB A:GLU51 4.9 27.5 1.0 OE1 A:GLN122 4.9 38.3 1.0

Iron binding site 2 out of 4 in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe156 b:60.7 occ:0.50 ND1 A:HIS130 1.8 50.1 0.5 O A:HOH204 2.1 41.3 1.0 OE2 A:GLU93 2.3 57.4 1.0 CG A:HIS130 2.4 50.8 0.5 OE2 A:GLU51 2.4 43.9 1.0 CE1 A:HIS130 2.6 48.3 0.5 CB A:HIS130 2.9 45.3 1.0 CD A:GLU93 2.9 51.9 1.0 OE1 A:GLU93 3.1 53.1 1.0 FE A:FE157 3.1 59.1 0.5 CD2 A:HIS130 3.3 55.0 0.5 NE2 A:HIS130 3.4 54.5 0.5 CD A:GLU51 3.5 41.8 1.0 O A:HOH224 3.8 37.3 1.0 FE A:FE155 3.8 59.8 1.0 OE1 A:GLU51 4.0 38.0 1.0 CG A:GLU93 4.2 40.6 1.0 CA A:THR126 4.2 32.6 1.0 OG1 A:THR126 4.3 37.9 1.0 OH A:TYR25 4.4 50.1 1.0 CA A:HIS130 4.4 55.4 1.0 OE1 A:GLU47 4.5 56.5 1.0 CE2 A:TYR25 4.6 38.7 1.0 CB A:THR126 4.7 38.3 1.0 N A:THR126 4.7 29.2 1.0 CG A:GLU51 4.8 35.0 1.0 O A:ASP125 4.8 32.8 1.0 CE1 A:HIS54 4.9 38.3 1.0 N A:HIS130 4.9 55.7 1.0 CG2 A:THR126 4.9 38.6 1.0 C A:ASP125 5.0 36.0 1.0 ND1 A:HIS54 5.0 34.7 1.0 CZ A:TYR25 5.0 45.5 1.0

Iron binding site 3 out of 4 in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe157 b:59.1 occ:0.50 NE2 A:HIS130 0.6 54.5 0.5 CD2 A:HIS130 1.0 55.0 0.5 CE1 A:HIS130 1.6 48.3 0.5 CG A:HIS130 1.9 50.8 0.5 ND1 A:HIS130 2.1 50.1 0.5 OE1 A:GLU47 2.7 56.5 1.0 FE A:FE156 3.1 60.7 0.5 OE1 A:GLU50 3.2 59.5 1.0 CB A:HIS130 3.3 45.3 1.0 FE A:FE158 3.4 68.3 0.5 CD A:GLU50 3.6 61.8 1.0 OE2 A:GLU50 3.6 65.3 1.0 CB A:ASP129 3.8 55.7 1.0 N A:HIS130 3.9 55.7 1.0 CD A:GLU47 3.9 56.6 1.0 O A:ASP125 4.0 32.8 1.0 CA A:HIS130 4.0 55.4 1.0 OD2 A:ASP129 4.2 75.3 1.0 O A:HOH204 4.4 41.3 1.0 OE2 A:GLU47 4.4 60.3 1.0 CB A:GLU50 4.4 36.0 1.0 C A:ASP125 4.4 36.0 1.0 CB A:ASP125 4.5 34.8 1.0 OE2 A:GLU51 4.5 43.9 1.0 CG A:ASP129 4.6 60.8 1.0 CG A:GLU50 4.6 46.2 1.0 C A:ASP129 4.7 55.9 1.0 CE1 A:HIS54 4.8 38.3 1.0 CA A:ASP129 4.9 51.0 1.0 CA A:ASP125 4.9 34.8 1.0

Iron binding site 4 out of 4 in the 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0)


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 2.1A Resolution Structure of Doubly Soaked Ftna From Pseudomonas Aeruginosa (pH 6.0) within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe158 b:68.3 occ:0.50 OD2 A:ASP129 2.1 75.3 1.0 OE1 A:GLU50 2.4 59.5 1.0 CB A:ASP129 2.4 55.7 1.0 CG A:ASP129 2.5 60.8 1.0 OE2 A:GLU50 2.9 65.3 1.0 CD A:GLU50 3.0 61.8 1.0 CD2 A:HIS130 3.4 55.0 0.5 NE2 A:HIS130 3.4 54.5 0.5 FE A:FE157 3.4 59.1 0.5 OD1 A:ASP129 3.6 62.5 1.0 CA A:ASP129 3.9 51.0 1.0 OE1 A:GLU47 4.0 56.5 1.0 NE2 A:HIS46 4.0 53.3 1.0 OE2 A:GLU47 4.2 60.3 1.0 CD A:GLU47 4.5 56.6 1.0 CG A:GLU50 4.5 46.2 1.0 C A:ASP129 4.5 55.9 1.0 CD2 A:HIS46 4.6 46.8 1.0 N A:HIS130 4.6 55.7 1.0 CE1 A:HIS130 4.7 48.3 0.5 CG A:HIS130 4.7 50.8 0.5 NH2 A:ARG43 4.7 66.7 1.0 N A:ASP129 4.9 40.0 1.0

H.Yao, G.Jepkorir, S.Lovell, P.V.Nama, S.Weeratunga, K.P.Battaile, M.Rivera. Two Distinct Ferritin-Like Molecules in Pseudomonas Aeruginosa: the Product of the Bfra Gene Is A Bacterial Ferritin (Ftna) and Not A Bacterioferritin (Bfr). Biochemistry V. 50 5236 2011.
ISSN: ISSN 0006-2960
PubMed: 21574546
DOI: 10.1021/BI2004119