Iron in PDB 4toe: 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa

All present enzymatic activity of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa:
1.16.3.1;

The structure of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa, PDB code: 4toe was solved by S.Lovell, K.P.Battaile, H.Yao, R.Kumar, K.Eshelman, M.Rivera, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.39 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	125.493, 203.403, 207.251, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.7

The structure of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa also contains other interesting chemical elements:

Potassium

(K)

6 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40; Page 5, Binding sites: 41 - 50; Page 6, Binding sites: 51 - 60; Page 7, Binding sites: 61 - 70; Page 8, Binding sites: 71 - 80; Page 9, Binding sites: 81 - 90; Page 10, Binding sites: 91 - 100; Page 11, Binding sites: 101 - 110; Page 12, Binding sites: 111 - 120; Page 13, Binding sites: 121 - 130; Page 14, Binding sites: 131 - 140; Page 15, Binding sites: 141 - 150; Page 16, Binding sites: 151 - 156;

Binding sites:

The binding sites of Iron atom in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa (pdb code 4toe). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 156 binding sites of Iron where determined in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa, PDB code: 4toe:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Iron binding site 1 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe201 b:29.6 occ:1.00 O A:HOH311 2.3 24.7 1.0 O X:HOH338 2.3 28.3 1.0 NE2 X:HIS155 2.4 29.0 1.0 NE2 A:HIS153 2.4 21.5 1.0 O A:HOH340 2.4 30.3 1.0 O A:HOH373 2.4 30.6 1.0 CD2 A:HIS153 3.3 24.2 1.0 CE1 X:HIS155 3.3 26.5 1.0 CD2 X:HIS155 3.4 25.7 1.0 CE1 A:HIS153 3.4 22.6 1.0 O A:HOH379 3.7 27.4 1.0 O A:HOH359 3.9 31.0 1.0 NE2 A:GLN137 4.1 23.1 1.0 O X:HOH353 4.2 25.6 1.0 ND1 X:HIS155 4.4 27.3 1.0 ND1 A:HIS153 4.5 23.4 1.0 CG A:HIS153 4.5 25.8 1.0 CG X:HIS155 4.5 32.0 1.0 NE A:ARG39 4.8 41.7 1.0 O A:HOH306 5.0 27.3 1.0 CD A:GLN137 5.0 26.7 1.0

Iron binding site 2 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe202 b:26.4 occ:1.00 O L:HOH315 2.3 28.4 1.0 O A:HOH374 2.3 29.9 1.0 O L:HOH365 2.3 29.8 1.0 O L:HOH395 2.4 26.8 1.0 NE2 A:HIS155 2.4 27.3 1.0 NE2 L:HIS153 2.5 22.2 1.0 CD2 A:HIS155 3.2 27.6 1.0 CD2 L:HIS153 3.3 23.5 1.0 CE1 A:HIS155 3.4 27.4 1.0 CE1 L:HIS153 3.5 25.5 1.0 O L:HOH394 3.9 28.2 1.0 O A:HOH312 4.0 21.5 1.0 O L:HOH359 4.1 33.4 1.0 NE2 L:GLN137 4.2 18.3 1.0 CG A:HIS155 4.4 29.4 1.0 CE A:MET154 4.4 31.9 1.0 ND1 A:HIS155 4.5 25.2 1.0 CG L:HIS153 4.5 24.6 1.0 ND1 L:HIS153 4.5 23.7 1.0 O A:HOH353 4.6 40.2 1.0 NE L:ARG39 4.8 36.4 1.0 O L:HOH306 4.8 27.0 1.0

Iron binding site 3 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe203 b:33.9 occ:1.00 OE2 A:GLU127 2.2 30.6 1.0 OE1 A:GLU51 2.2 34.8 1.0 OE1 A:GLU18 2.3 27.7 1.0 OE2 A:GLU18 2.3 31.4 1.0 ND1 A:HIS54 2.5 21.8 1.0 CD A:GLU18 2.6 28.7 1.0 CD A:GLU51 2.9 30.8 1.0 OE2 A:GLU51 3.1 38.3 1.0 CD A:GLU127 3.2 26.3 1.0 O A:HOH307 3.3 31.5 1.0 CE1 A:HIS54 3.4 27.8 1.0 CG A:HIS54 3.5 25.6 1.0 OE1 A:GLU127 3.5 34.0 1.0 O A:HOH380 3.6 31.5 1.0 CB A:HIS54 3.8 20.9 1.0 CG A:GLU18 4.1 29.4 1.0 CG2 A:ILE123 4.1 25.6 1.0 CG A:GLU51 4.1 22.9 1.0 FE A:FE2205 4.2 54.2 1.0 CA A:GLU51 4.2 22.2 1.0 CB A:GLU51 4.3 20.6 1.0 CG A:GLU127 4.5 23.7 1.0 NE2 A:HIS54 4.5 27.7 1.0 CD2 A:HIS54 4.6 20.6 1.0 CB A:GLU18 4.8 23.4 1.0 CA A:GLU18 5.0 21.7 1.0

Iron binding site 4 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe204 b:36.7 occ:1.00 O A:HOH368 2.3 33.4 1.0 O A:HOH336 2.4 32.1 1.0 NE2 A:HIS10 2.4 27.9 1.0 ND1 A:HIS107 2.6 33.5 1.0 CD2 A:HIS10 3.3 30.5 1.0 CE1 A:HIS10 3.5 25.6 1.0 CG A:HIS107 3.5 31.4 1.0 CE1 A:HIS107 3.5 40.5 1.0 CB A:HIS107 3.7 23.1 1.0 O A:HOH357 4.3 35.9 1.0 O A:GLU103 4.5 25.6 1.0 CG A:HIS10 4.5 24.5 1.0 ND1 A:HIS10 4.6 28.9 1.0 NE2 A:HIS107 4.7 35.1 1.0 CD2 A:HIS107 4.7 33.2 1.0 CA A:HIS107 4.9 25.1 1.0

Iron binding site 5 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe205 b:54.2 occ:1.00 OE1 A:GLU127 2.2 34.0 1.0 OE2 A:GLU94 2.4 38.0 1.0 OE2 A:GLU51 2.5 38.3 1.0 OE1 A:GLU94 2.7 24.5 1.0 O A:HOH351 2.7 43.5 1.0 CD A:GLU94 2.9 33.2 1.0 ND1 A:HIS130 2.9 39.8 1.0 CD A:GLU51 3.2 30.8 1.0 CD A:GLU127 3.3 26.3 1.0 OE1 A:GLU51 3.4 34.8 1.0 CB A:HIS130 3.7 21.8 1.0 CG A:HIS130 3.7 36.7 1.0 OE2 A:GLU127 3.8 30.6 1.0 O A:HOH307 3.9 31.5 1.0 CE1 A:HIS130 4.0 29.2 1.0 FE A:FE2203 4.2 33.9 1.0 CA A:GLU127 4.2 23.6 1.0 CE2 A:TYR25 4.2 25.3 1.0 CG A:GLU94 4.3 28.1 1.0 CG A:GLU51 4.4 22.9 1.0 OH A:TYR25 4.5 27.2 1.0 CG A:GLU127 4.5 23.7 1.0 CB A:GLU127 4.6 23.6 1.0 OE1 A:GLU47 4.7 42.4 1.0 CZ A:TYR25 4.9 28.1 1.0 N A:GLU127 4.9 23.1 1.0 O A:SER126 4.9 21.4 1.0 CD2 A:HIS130 5.0 38.7 1.0

Iron binding site 6 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe206 b:59.2 occ:1.00 OD2 A:ASP132 2.5 33.2 1.0 O A:HOH341 2.8 31.3 1.0 CG A:ASP132 3.3 24.6 1.0 OD1 A:ASP132 3.4 27.5 1.0 O X:ASN33 4.0 20.5 1.0 OG1 A:THR136 4.1 26.0 1.0 O X:PHE34 4.2 23.1 1.0 CA X:PHE34 4.3 23.2 1.0 CB A:ASP132 4.6 24.1 1.0 C X:PHE34 4.7 21.7 1.0 O W:HOH322 4.8 23.5 1.0 C X:ASN33 4.8 21.4 1.0 O A:HOH335 4.8 30.0 1.0 CD1 X:PHE34 5.0 31.0 1.0 N X:PHE34 5.0 22.2 1.0

Iron binding site 7 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe207 b:21.5 occ:1.00 FE A:HEM207 0.0 21.5 1.0 NB A:HEM207 2.0 22.4 1.0 NC A:HEM207 2.0 22.1 1.0 ND A:HEM207 2.1 24.5 1.0 NA A:HEM207 2.1 28.8 1.0 SD B:MET52 2.4 20.6 1.0 SD A:MET52 2.4 20.9 1.0 C4B A:HEM207 3.0 24.9 1.0 C4D A:HEM207 3.0 25.4 1.0 C4C A:HEM207 3.1 26.6 1.0 C1A A:HEM207 3.1 25.4 1.0 C1D A:HEM207 3.1 26.5 1.0 C1C A:HEM207 3.1 19.8 1.0 C1B A:HEM207 3.1 23.2 1.0 C4A A:HEM207 3.1 25.3 1.0 CE B:MET52 3.2 23.9 1.0 CHA A:HEM207 3.4 27.0 1.0 CHC A:HEM207 3.4 23.1 1.0 CHD A:HEM207 3.4 23.3 1.0 CE A:MET52 3.4 21.7 1.0 CHB A:HEM207 3.5 23.9 1.0 CG B:MET52 3.5 24.6 1.0 CG A:MET52 3.5 24.1 1.0 CB B:MET52 4.2 22.5 1.0 CB A:MET52 4.2 18.7 1.0 C3B A:HEM207 4.3 25.6 1.0 C3D A:HEM207 4.3 29.6 1.0 C3C A:HEM207 4.3 26.4 1.0 C2A A:HEM207 4.3 27.3 1.0 C2C A:HEM207 4.3 26.1 1.0 C2D A:HEM207 4.3 25.8 1.0 C2B A:HEM207 4.3 21.9 1.0 C3A A:HEM207 4.3 24.1 1.0

Iron binding site 8 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:26.9 occ:1.00 O B:HOH357 2.3 31.8 1.0 NE2 B:HIS153 2.4 22.4 1.0 NE2 D:HIS155 2.4 26.6 1.0 O B:HOH390 2.4 28.3 1.0 O D:HOH369 2.4 27.9 1.0 O B:HOH321 2.4 24.6 1.0 CE1 B:HIS153 3.2 22.3 1.0 CD2 D:HIS155 3.3 28.6 1.0 CE1 D:HIS155 3.4 24.7 1.0 CD2 B:HIS153 3.4 21.0 1.0 O B:HOH391 4.0 24.4 1.0 O D:HOH338 4.1 23.2 1.0 O B:HOH373 4.1 36.2 1.0 NE2 B:GLN137 4.2 22.6 1.0 ND1 B:HIS153 4.4 23.9 1.0 CE D:MET154 4.4 35.0 1.0 ND1 D:HIS155 4.4 27.9 1.0 CG D:HIS155 4.4 23.7 1.0 O D:HOH329 4.4 37.6 1.0 NE B:ARG39 4.5 38.1 1.0 CG B:HIS153 4.5 23.9 1.0 CD B:ARG39 4.9 33.2 1.0 O B:HOH384 5.0 32.4 1.0

Iron binding site 9 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 9 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe202 b:29.1 occ:1.00 O B:HOH309 2.3 25.0 1.0 O H:HOH315 2.3 23.5 1.0 O H:HOH354 2.3 30.5 1.0 NE2 H:HIS153 2.4 19.0 1.0 NE2 B:HIS155 2.4 27.6 1.0 O H:HOH303 2.5 29.6 1.0 CD2 B:HIS155 3.2 27.6 1.0 CD2 H:HIS153 3.3 18.1 1.0 CE1 H:HIS153 3.4 27.5 1.0 CE1 B:HIS155 3.4 25.7 1.0 O H:HOH380 3.9 30.1 1.0 O B:HOH307 4.1 21.7 1.0 NE2 H:GLN137 4.1 19.4 1.0 O H:HOH352 4.1 47.0 1.0 CG B:HIS155 4.4 31.4 1.0 ND1 B:HIS155 4.5 27.8 1.0 ND1 H:HIS153 4.5 22.3 1.0 CE B:MET154 4.5 36.0 1.0 CG H:HIS153 4.5 24.5 1.0 O H:HOH305 4.7 29.2 1.0 NE H:ARG39 4.7 39.2 1.0

Iron binding site 10 out of 156 in the 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 10 of 2.20A Resolution Structure of Iron Bound Bfrb (D34F) From Pseudomonas Aeruginosa within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe203 b:32.9 occ:1.00 OE2 B:GLU127 2.2 36.7 1.0 OE1 B:GLU51 2.2 29.1 1.0 OE2 B:GLU18 2.3 28.8 1.0 ND1 B:HIS54 2.3 26.3 1.0 OE1 B:GLU18 2.4 32.5 1.0 CD B:GLU18 2.6 27.4 1.0 CD B:GLU51 2.8 25.2 1.0 OE2 B:GLU51 2.8 41.6 1.0 CD B:GLU127 3.0 31.4 1.0 OE1 B:GLU127 3.2 29.8 1.0 CE1 B:HIS54 3.2 23.6 1.0 O B:HOH345 3.4 38.1 1.0 CG B:HIS54 3.4 28.7 1.0 CB B:HIS54 3.7 22.1 1.0 O B:HOH374 3.9 30.4 1.0 FE B:FE2204 3.9 51.4 1.0 CG2 B:ILE123 4.1 23.3 1.0 CG B:GLU51 4.1 24.8 1.0 CG B:GLU18 4.1 27.1 1.0 CA B:GLU51 4.2 23.5 1.0 NE2 B:HIS54 4.4 29.3 1.0 CB B:GLU51 4.4 23.5 1.0 CG B:GLU127 4.4 24.4 1.0 CD2 B:HIS54 4.5 23.8 1.0 N B:GLU51 4.9 21.2 1.0 CB B:GLU18 4.9 23.2 1.0 O B:GLU51 5.0 22.2 1.0 O B:ASP50 5.0 20.8 1.0

H.Yao, H.Rui, R.Kumar, K.Eshelman, S.Lovell, K.P.Battaile, W.Im, M.Rivera. Concerted Motions Networking Pores and Distant Ferroxidase Centers Enable Bacterioferritin Function and Iron Traffic. Biochemistry 2015.
ISSN: ISSN 0006-2960
PubMed: 25640193
DOI: 10.1021/BI501255R