Iron in PDB 6n21: Structure of Wild-Type CAO1

The structure of Structure of Wild-Type CAO1, PDB code: 6n21 was solved by N.Khadka, P.D.Kiser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.41 / 2.04
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	101.305, 101.305, 449.205, 90.00, 90.00, 120.00
R / Rfree (%)	18.1 / 21.1

The structure of Structure of Wild-Type CAO1 also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Iron atom in the Structure of Wild-Type CAO1 (pdb code 6n21). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Structure of Wild-Type CAO1, PDB code: 6n21:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:52.9 occ:1.00 NE2 A:HIS248 2.2 37.5 1.0 NE2 A:HIS510 2.2 30.6 1.0 NE2 A:HIS313 2.2 35.0 1.0 NE2 A:HIS197 2.3 30.3 1.0 O A:HOH1001 2.7 53.0 1.0 CD2 A:HIS510 3.0 29.6 1.0 CE1 A:HIS248 3.0 34.3 1.0 CD2 A:HIS313 3.0 31.0 1.0 CE1 A:HIS197 3.2 32.0 1.0 CE1 A:HIS510 3.2 31.9 1.0 CD2 A:HIS248 3.2 34.7 1.0 CE1 A:HIS313 3.3 33.0 1.0 CD2 A:HIS197 3.4 30.4 1.0 CG A:HIS510 4.2 33.1 1.0 ND1 A:HIS248 4.2 35.5 1.0 CG A:HIS313 4.2 33.2 1.0 ND1 A:HIS510 4.2 34.9 1.0 CG2 A:THR151 4.3 37.9 1.0 ND1 A:HIS313 4.3 35.1 1.0 CG A:HIS248 4.3 37.4 1.0 ND1 A:HIS197 4.3 32.3 1.0 CG A:HIS197 4.5 31.5 1.0

Iron binding site 2 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:53.1 occ:1.00 NE2 B:HIS313 2.1 33.0 1.0 NE2 B:HIS248 2.1 36.0 1.0 NE2 B:HIS510 2.2 33.8 1.0 O B:HOH973 2.3 42.1 1.0 NE2 B:HIS197 2.4 31.5 1.0 CD2 B:HIS313 3.0 31.3 1.0 CD2 B:HIS510 3.1 33.9 1.0 CE1 B:HIS248 3.1 36.1 1.0 CE1 B:HIS313 3.2 30.2 1.0 CD2 B:HIS248 3.2 33.8 1.0 CE1 B:HIS510 3.2 35.1 1.0 CE1 B:HIS197 3.2 33.9 1.0 CD2 B:HIS197 3.4 31.1 1.0 CG B:HIS313 4.1 29.7 1.0 ND1 B:HIS313 4.2 31.0 1.0 CG B:HIS510 4.2 35.0 1.0 ND1 B:HIS248 4.2 35.6 1.0 ND1 B:HIS510 4.2 32.0 1.0 CG B:HIS248 4.3 34.3 1.0 ND1 B:HIS197 4.4 32.3 1.0 CG2 B:THR151 4.4 34.5 1.0 CG B:HIS197 4.5 30.3 1.0

Iron binding site 3 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe601 b:57.9 occ:1.00 NE2 C:HIS248 2.0 36.0 1.0 NE2 C:HIS313 2.2 34.1 1.0 NE2 C:HIS510 2.3 33.1 1.0 NE2 C:HIS197 2.4 33.5 1.0 CE1 C:HIS248 2.9 32.7 1.0 CD2 C:HIS313 3.1 33.2 1.0 CD2 C:HIS248 3.1 34.5 1.0 CD2 C:HIS510 3.1 30.2 1.0 CE1 C:HIS197 3.3 37.5 1.0 CE1 C:HIS313 3.3 34.5 1.0 CE1 C:HIS510 3.3 33.6 1.0 CD2 C:HIS197 3.4 34.2 1.0 ND1 C:HIS248 4.1 36.0 1.0 CG C:HIS248 4.2 35.9 1.0 CG C:HIS313 4.2 33.9 1.0 CG C:HIS510 4.2 32.7 1.0 CG2 C:THR151 4.3 43.3 1.0 ND1 C:HIS313 4.3 37.0 1.0 ND1 C:HIS510 4.3 30.8 1.0 ND1 C:HIS197 4.4 34.7 1.0 CG C:HIS197 4.5 34.8 1.0

Iron binding site 4 out of 4 in the Structure of Wild-Type CAO1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Structure of Wild-Type CAO1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe601 b:67.6 occ:1.00 NE2 D:HIS248 1.9 42.2 1.0 NE2 D:HIS313 2.2 36.0 1.0 NE2 D:HIS510 2.3 37.4 1.0 NE2 D:HIS197 2.4 38.0 1.0 CE1 D:HIS248 2.9 38.7 1.0 CD2 D:HIS248 3.0 38.2 1.0 CD2 D:HIS313 3.0 34.7 1.0 CD2 D:HIS510 3.2 33.9 1.0 CE1 D:HIS313 3.3 35.6 1.0 CE1 D:HIS197 3.3 38.9 1.0 CE1 D:HIS510 3.4 38.9 1.0 CD2 D:HIS197 3.4 37.4 1.0 ND1 D:HIS248 4.0 40.4 1.0 CG D:HIS248 4.1 41.1 1.0 CG D:HIS313 4.2 36.4 1.0 ND1 D:HIS313 4.3 32.9 1.0 CG D:HIS510 4.3 37.2 1.0 CG2 D:THR151 4.4 31.4 1.0 ND1 D:HIS510 4.4 35.3 1.0 ND1 D:HIS197 4.4 40.1 1.0 CG D:HIS197 4.5 38.1 1.0

N.Khadka, E.R.Farquhar, H.E.Hill, W.Shi, J.Von Lintig, P.D.Kiser. Evidence For Distinct Rate-Limiting Steps in the Cleavage of Alkenes By Carotenoid Cleavage Dioxygenases. J.Biol.Chem. V. 294 10596 2019.
ISSN: ESSN 1083-351X
PubMed: 31138651
DOI: 10.1074/JBC.RA119.007535