Iron in PDB 7s3t: Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V

The structure of Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V, PDB code: 7s3t was solved by N.R.Harris, V.V.Shende, J.N.Sanders, S.A.Newmister, Y.Khatri, M.Movassaghi, K.N.Houk, D.H.Sherman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.48 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.12, 92.16, 53.94, 90, 104.22, 90
R / Rfree (%)	17.1 / 18.2

The structure of Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V (pdb code 7s3t). 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 Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V, PDB code: 7s3t:

Iron binding site 1 out of 1 in the Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Nzeb Diketopiperazine Dimerase Mutant: Q68I-G87A-A89G-I90V within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:15.1 occ:1.00 FE A:HEM801 0.0 15.1 1.0 NB A:HEM801 2.0 12.5 1.0 NA A:HEM801 2.0 13.4 1.0 NC A:HEM801 2.1 14.4 1.0 ND A:HEM801 2.1 14.1 1.0 SG A:CYS351 2.4 16.2 1.0 O A:HOH1012 2.8 18.2 1.0 C1B A:HEM801 3.0 12.9 1.0 C4A A:HEM801 3.0 12.2 1.0 C4B A:HEM801 3.1 15.4 1.0 C1C A:HEM801 3.1 15.4 1.0 C4C A:HEM801 3.1 13.9 1.0 C1D A:HEM801 3.1 15.2 1.0 C1A A:HEM801 3.1 12.7 1.0 C4D A:HEM801 3.1 15.1 1.0 CB A:CYS351 3.4 14.2 1.0 CHB A:HEM801 3.4 13.0 1.0 CHD A:HEM801 3.4 15.8 1.0 CHC A:HEM801 3.5 14.8 1.0 CHA A:HEM801 3.5 13.7 1.0 CA A:CYS351 4.1 14.5 1.0 C2B A:HEM801 4.3 13.7 1.0 O A:ALA240 4.3 16.0 1.0 C3A A:HEM801 4.3 13.9 1.0 C3B A:HEM801 4.3 13.2 1.0 C2C A:HEM801 4.3 15.1 1.0 C3C A:HEM801 4.3 16.1 1.0 C2A A:HEM801 4.3 14.1 1.0 C2D A:HEM801 4.3 18.2 1.0 C3D A:HEM801 4.3 15.6 1.0 N A:GLY353 4.6 16.4 1.0 C A:CYS351 4.8 17.9 1.0 CZ3 A:QRP803 4.9 16.4 1.0 CA A:GLY353 4.9 19.0 1.0 CD A:PRO352 4.9 14.8 1.0 N A:PRO352 5.0 14.3 1.0

V.V.Shende, N.R.Harris, J.N.Sanders, S.A.Newmister, Y.Khatri, M.Movassaghi, K.N.Houk, D.H.Sherman. Molecular Dynamics Simulations Guide Chimeragenesis For Engineered Control of Chemoselectivity in Diketopiperazine Dimerases To Be Published.