Iron in PDB 6xn6: Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out

The structure of Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out, PDB code: 6xn6 was solved by R.Jonnalagadda, C.L.Drennan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.84 / 1.70
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	62.09, 62.09, 167.154, 90, 90, 90
R / Rfree (%)	16.6 / 19.6

The structure of Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out (pdb code 6xn6). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out, PDB code: 6xn6:

Iron binding site 1 out of 1 in the Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Scoe with the Caba Substrate Bound and HIS299 and ARG157 Flipped Out within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe405 b:17.0 occ:1.00 OD1 A:ASP134 2.1 16.1 1.0 OXT A:ACT403 2.2 22.9 1.0 NE2 A:HIS132 2.2 14.2 1.0 NE2 A:HIS295 2.2 14.7 1.0 O A:HOH606 2.2 20.9 1.0 O A:HOH551 2.3 20.5 1.0 CE1 A:HIS132 3.1 17.4 1.0 CG A:ASP134 3.1 17.5 1.0 CE1 A:HIS295 3.1 17.7 1.0 CD2 A:HIS132 3.1 17.9 1.0 CD2 A:HIS295 3.2 14.1 1.0 C A:ACT403 3.2 34.1 1.0 OD2 A:ASP134 3.4 17.0 1.0 O A:ACT403 3.7 33.7 1.0 NH1 A:ARG310 3.8 16.7 1.0 O A:HOH542 4.0 27.1 1.0 ND1 A:HIS132 4.2 15.8 1.0 ND1 A:HIS295 4.2 15.3 1.0 CG A:HIS132 4.2 15.7 1.0 CG A:HIS295 4.3 15.3 1.0 O A:HOH552 4.4 33.9 1.0 CB A:ASP134 4.5 15.0 1.0 CH3 A:ACT403 4.5 33.7 1.0 CA A:7UC401 4.7 18.2 1.0 OXT A:7UC401 4.8 22.5 1.0 CA A:ASP134 4.8 16.6 1.0 C A:7UC401 4.9 18.0 1.0

R.Jonnalagadda, A.Del Rio Flores, W.Cai, R.Mehmood, M.Narayanamoorthy, C.Ren, J.P.T.Zaragoza, H.J.Kulik, W.Zhang, C.L.Drennan. Biochemical and Crystallographic Investigations Into Isonitrile Formation By A Non-Heme Iron-Dependent Oxidase/Decarboxylase. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33361191
DOI: 10.1074/JBC.RA120.015932