Iron in PDB 8u9j: The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom

The structure of The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom, PDB code: 8u9j was solved by A.Liu, J.Li, R.Duan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.84 / 2.02
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	117.941, 55.198, 97.322, 90, 114.1, 90
R / Rfree (%)	20.8 / 25.9

The binding sites of Iron atom in the The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom (pdb code 8u9j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom, PDB code: 8u9j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:21.5 occ:1.00 O A:HOH409 2.0 19.5 1.0 O A:HOH408 2.1 27.9 1.0 NE2 A:HIS193 2.1 18.8 1.0 O A:HOH403 2.2 18.2 1.0 NE2 A:HIS114 2.2 17.1 1.0 NE2 A:HIS112 2.2 17.2 1.0 CE1 A:HIS193 3.0 24.7 1.0 CE1 A:HIS114 3.1 19.2 1.0 CE1 A:HIS112 3.1 23.1 1.0 CD2 A:HIS193 3.2 20.7 1.0 CD2 A:HIS114 3.3 21.4 1.0 CD2 A:HIS112 3.3 19.3 1.0 O2 A:GOL302 4.0 37.6 1.0 ND1 A:HIS193 4.1 22.8 1.0 O1 A:GOL302 4.2 40.0 1.0 OD1 A:ASP206 4.2 33.8 1.0 ND1 A:HIS114 4.2 19.9 1.0 CG A:HIS193 4.2 21.1 1.0 ND1 A:HIS112 4.3 20.2 1.0 CG A:HIS114 4.4 19.3 1.0 C3 A:GOL302 4.4 28.3 1.0 CG A:HIS112 4.4 21.8 1.0 OH A:TYR212 4.4 22.8 1.0 C2 A:GOL302 4.6 35.0 1.0 O A:HOH445 4.6 27.2 1.0 CD1 A:ILE195 4.8 22.7 1.0 C1 A:GOL302 4.8 36.3 1.0

Iron binding site 2 out of 2 in the The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Crystal Structure of Iron-Bound Human Ado C18S C239S Variant at 2.02 Angstrom within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe301 b:24.6 occ:1.00 O B:HOH429 2.0 25.3 1.0 O B:HOH480 2.0 30.6 1.0 NE2 B:HIS193 2.1 25.2 1.0 NE2 B:HIS114 2.2 17.2 1.0 O B:HOH490 2.2 22.3 1.0 NE2 B:HIS112 2.2 22.5 1.0 CE1 B:HIS193 2.8 27.5 1.0 CE1 B:HIS114 3.0 20.3 1.0 CD2 B:HIS193 3.2 23.5 1.0 CE1 B:HIS112 3.2 28.8 1.0 CD2 B:HIS112 3.2 23.5 1.0 CD2 B:HIS114 3.3 19.6 1.0 ND1 B:HIS193 4.0 26.6 1.0 O3 B:GOL302 4.0 43.1 1.0 C3 B:GOL302 4.1 40.8 1.0 ND1 B:HIS114 4.2 21.1 1.0 CG B:HIS193 4.2 24.9 1.0 ND1 B:HIS112 4.3 21.8 1.0 O B:HOH460 4.3 29.1 1.0 CG B:HIS112 4.4 23.1 1.0 CG B:HIS114 4.4 21.8 1.0 OH B:TYR212 4.4 21.6 1.0 CD1 B:ILE195 4.8 34.1 1.0 C1 B:GOL302 4.9 45.3 1.0 OD2 B:ASP206 5.0 43.7 1.0

J.Li, R.Duan, A.Liu. Cobalt(II)-Substituted Cysteamine Dioxygenase Oxygenation Proceeds Through A Cobalt(III)-Superoxo Complex. J.Am.Chem.Soc. 2024.
ISSN: ESSN 1520-5126
PubMed: 38941563
DOI: 10.1021/JACS.4C01871