Iron in PDB 7s3j: Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates

The structure of Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates, PDB code: 7s3j was solved by S.A.Newmister, V.V.Shende, N.R.Harris, J.N.Sanders, 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)	39.76 / 1.94
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	68.359, 100.619, 107.716, 90, 92.76, 90
R / Rfree (%)	22.6 / 29.2

The binding sites of Iron atom in the Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates (pdb code 7s3j). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates, PDB code: 7s3j:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe801 b:16.9 occ:1.00 FE A:HEM801 0.0 16.9 1.0 NB A:HEM801 2.0 15.0 1.0 NA A:HEM801 2.0 12.7 1.0 NC A:HEM801 2.0 10.4 1.0 ND A:HEM801 2.1 16.8 1.0 SG A:CYS351 2.4 16.8 1.0 O A:HOH942 2.7 19.1 1.0 C4B A:HEM801 3.0 10.2 1.0 C1B A:HEM801 3.0 16.9 1.0 C4A A:HEM801 3.0 13.4 1.0 C1C A:HEM801 3.0 10.9 1.0 C1A A:HEM801 3.0 15.3 1.0 C4C A:HEM801 3.1 11.9 1.0 C4D A:HEM801 3.1 12.8 1.0 C1D A:HEM801 3.1 16.2 1.0 CB A:CYS351 3.3 15.4 1.0 CHC A:HEM801 3.4 12.5 1.0 CHB A:HEM801 3.4 14.7 1.0 CHA A:HEM801 3.4 16.0 1.0 CHD A:HEM801 3.5 13.3 1.0 CA A:CYS351 4.1 14.7 1.0 C3B A:HEM801 4.2 13.2 1.0 C2B A:HEM801 4.2 12.7 1.0 C3A A:HEM801 4.2 13.8 1.0 C2C A:HEM801 4.3 13.7 1.0 C2A A:HEM801 4.3 16.1 1.0 O A:ALA240 4.3 19.6 1.0 C3C A:HEM801 4.3 12.3 1.0 C2D A:HEM801 4.3 11.2 1.0 C3D A:HEM801 4.3 13.2 1.0 N A:GLY353 4.7 18.4 1.0 C A:CYS351 4.8 15.2 1.0 CD A:PRO352 4.8 15.3 1.0 CZ3 A:QRP802 4.9 12.1 1.0 CH2 A:QRP802 5.0 14.5 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Aspb P450 in Complex with Brevianamide F Substrates within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe801 b:14.7 occ:1.00 FE B:HEM801 0.0 14.7 1.0 NB B:HEM801 2.0 18.6 1.0 NA B:HEM801 2.0 16.1 1.0 NC B:HEM801 2.1 10.7 1.0 ND B:HEM801 2.1 17.2 1.0 SG B:CYS351 2.3 20.0 1.0 O B:HOH964 2.6 20.1 1.0 C4A B:HEM801 3.0 18.3 1.0 C1B B:HEM801 3.0 14.6 1.0 C4B B:HEM801 3.0 10.7 1.0 C1C B:HEM801 3.1 12.5 1.0 C4D B:HEM801 3.1 13.3 1.0 C1A B:HEM801 3.1 15.4 1.0 C1D B:HEM801 3.1 14.9 1.0 C4C B:HEM801 3.1 13.0 1.0 CB B:CYS351 3.3 16.4 1.0 CHB B:HEM801 3.4 15.6 1.0 CHC B:HEM801 3.4 14.4 1.0 CHA B:HEM801 3.5 14.8 1.0 CHD B:HEM801 3.5 14.2 1.0 CA B:CYS351 4.1 15.7 1.0 O B:ALA240 4.2 15.3 1.0 C3B B:HEM801 4.2 12.3 1.0 C2B B:HEM801 4.2 12.2 1.0 C3A B:HEM801 4.3 16.4 1.0 C3D B:HEM801 4.3 13.1 1.0 C2A B:HEM801 4.3 16.3 1.0 C2D B:HEM801 4.3 11.9 1.0 C3C B:HEM801 4.3 13.0 1.0 C2C B:HEM801 4.3 12.8 1.0 CD B:PRO352 4.8 16.8 1.0 CZ3 B:QRP802 4.8 12.4 1.0 N B:GLY353 4.8 15.5 1.0 C B:CYS351 4.8 14.2 1.0 CH2 B:QRP802 4.8 12.7 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.