Nickel in PDB 5fle: High Resolution Ni,Fe-Codh-320 Mv with Cn State

The structure of High Resolution Ni,Fe-Codh-320 Mv with Cn State, PDB code: 5fle was solved by A.Ciaccafava, D.Tombolelli, L.Domnik, J.Fesseler, J.-H.Jeoung, H.Dobbek, M.A.Mroginski, P.Hildebrandt, I.Zebger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.17 / 1.23
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	112.216, 75.511, 71.132, 90.00, 111.53, 90.00
R / Rfree (%)	12.1 / 15.3

The structure of High Resolution Ni,Fe-Codh-320 Mv with Cn State also contains other interesting chemical elements:

Iron

(Fe)

10 atoms

The binding sites of Nickel atom in the High Resolution Ni,Fe-Codh-320 Mv with Cn State (pdb code 5fle). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the High Resolution Ni,Fe-Codh-320 Mv with Cn State, PDB code: 5fle:

Nickel binding site 1 out of 1 in the High Resolution Ni,Fe-Codh-320 Mv with Cn State


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of High Resolution Ni,Fe-Codh-320 Mv with Cn State within 5.0Å range: probe atom residue distance (Å) B Occ X:Ni1003 b:10.2 occ:0.55 NI X:82N1003 0.0 10.2 0.6 C X:82N1003 1.9 12.6 0.5 SG X:CYS526 2.1 13.5 1.0 S1 X:82N1003 2.2 11.9 0.8 S4 X:82N1003 2.3 12.5 0.8 FE X:FE21004 2.7 11.1 0.7 FE3 X:82N1003 2.8 10.8 0.7 N X:82N1003 3.0 10.9 0.5 FE4 X:82N1003 3.3 11.2 0.8 CB X:CYS526 3.3 10.2 1.0 FE1 X:82N1003 3.6 11.9 0.7 NE2 X:HIS261 3.8 16.8 1.0 S2 X:82N1003 3.8 13.2 0.7 NZ X:LYS563 4.4 11.7 1.0 O X:HOH2551 4.5 10.4 1.0 S3 X:82N1003 4.6 12.2 0.8 CA X:GLY445 4.6 10.9 1.0 CA X:CYS526 4.6 10.2 1.0 SG X:CYS446 4.7 12.1 1.0 CE1 X:HIS261 4.7 15.3 1.0 SG X:CYS295 4.7 14.8 0.8 SG X:CYS295 4.7 15.9 0.2 CD2 X:HIS261 4.8 13.1 1.0 C X:GLY445 4.9 10.3 1.0 SG X:CYS333 4.9 12.3 1.0 CE X:LYS563 5.0 10.9 1.0

A.Ciaccafava, D.Tombolelli, L.Domnik, J.Fesseler, J.H.Jeoung, H.Dobbek, M.A.Mroginski, I.Zebger, P.Hildebrandt. When the Inhibitor Tells More Than the Substrate: the Cyanide-Bound State of A Carbon Monoxide Dehydrogenase. Chem Sci V. 7 3162 2016.
ISSN: ISSN 2041-6520
PubMed: 29997808
DOI: 10.1039/C5SC04554A