Nickel in PDB 5clk: Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol

All present enzymatic activity of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol:
3.3.2.8;

The structure of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol, PDB code: 5clk was solved by L.Wu, Z.T.Sun, M.T.Reetz, J.H.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.35 / 2.70
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	104.943, 104.943, 73.896, 90.00, 90.00, 120.00
R / Rfree (%)	18.5 / 23.1

The structure of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol also contains other interesting chemical elements:

Potassium	(K)	4 atoms
Chlorine	(Cl)	1 atom

The binding sites of Nickel atom in the Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol (pdb code 5clk). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 3 binding sites of Nickel where determined in the Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol, PDB code: 5clk:
Jump to Nickel binding site number: 1; 2; 3;

Nickel binding site 1 out of 3 in the Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni201 b:93.8 occ:1.00 CE1 A:HIS-2 3.4 50.1 1.0 N A:HIS1 3.6 59.1 1.0 CA A:HIS0 4.0 49.0 1.0 CB A:HIS0 4.2 47.0 1.0 NE2 A:HIS-2 4.2 48.0 1.0 CD2 A:HIS0 4.2 41.9 1.0 C A:HIS0 4.3 53.9 1.0 CG A:HIS0 4.3 46.1 1.0 ND1 A:HIS-2 4.4 52.1 1.0 CB A:HIS1 4.4 66.4 1.0 CA A:HIS1 4.6 62.9 1.0

Nickel binding site 2 out of 3 in the Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni202 b:69.7 occ:1.00 CD2 A:HIS-2 3.4 50.0 1.0 ND1 A:HIS-3 3.5 47.4 1.0 CB A:HIS-3 3.8 41.7 1.0 CA A:HIS-3 4.0 40.5 1.0 NE2 A:HIS-2 4.1 48.0 1.0 CG A:HIS-3 4.1 43.9 1.0 N A:HIS-2 4.2 44.1 1.0 CE1 A:HIS0 4.3 45.9 1.0 CG A:HIS-2 4.6 49.7 1.0 O A:HOH323 4.6 40.5 1.0 C A:HIS-3 4.6 43.2 1.0 CE1 A:HIS-3 4.7 49.6 1.0 NE2 A:HIS0 4.8 45.6 1.0 O A:HIS-4 5.0 47.3 1.0

Nickel binding site 3 out of 3 in the Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni203 b:84.7 occ:1.00 NE2 A:HIS-3 3.4 45.0 1.0 CE1 A:HIS-3 4.1 49.6 1.0 O A:HOH307 4.2 42.4 1.0 CD2 A:HIS-3 4.5 43.0 1.0

L.Wu, Z.T.Sun, M.T.Reetz, J.H.Zhou. Crystal Structure of SZ348 in Complex with S,S-Cyclohexanediol To Be Published.