Iron in PDB 6cww: Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5

The structure of Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5, PDB code: 6cww was solved by C.Kearney, L.T.Olenginski, T.D.Hirn, G.D.Fowler, D.Tariq, S.H.Brewer, C.M.Phillips-Piro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.83 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.055, 67.129, 57.669, 90.00, 105.33, 90.00
R / Rfree (%)	19.1 / 25.9

The binding sites of Iron atom in the Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5 (pdb code 6cww). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5, PDB code: 6cww:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe500 b:20.9 occ:1.00 FE A:HEM500 0.0 20.9 1.0 NA A:HEM500 2.0 20.9 1.0 NB A:HEM500 2.0 27.6 1.0 NC A:HEM500 2.1 21.9 1.0 ND A:HEM500 2.1 26.3 1.0 NE2 A:HIS102 2.1 25.2 1.0 O A:HOH678 2.3 28.2 1.0 C4A A:HEM500 2.9 28.1 1.0 C1A A:HEM500 3.0 21.1 1.0 C1B A:HEM500 3.0 34.1 1.0 C4C A:HEM500 3.0 27.6 1.0 C1D A:HEM500 3.0 21.2 1.0 C1C A:HEM500 3.1 24.6 1.0 C4D A:HEM500 3.1 22.8 1.0 CE1 A:HIS102 3.1 28.1 1.0 CD2 A:HIS102 3.1 20.8 1.0 C4B A:HEM500 3.1 24.3 1.0 CHB A:HEM500 3.3 28.8 1.0 CHD A:HEM500 3.3 22.9 1.0 CHA A:HEM500 3.4 24.2 1.0 CHC A:HEM500 3.5 22.4 1.0 C3A A:HEM500 4.1 24.9 1.0 C2A A:HEM500 4.2 29.7 1.0 ND1 A:HIS102 4.2 22.9 1.0 CG A:HIS102 4.2 21.4 1.0 C3C A:HEM500 4.2 20.2 1.0 C2D A:HEM500 4.3 21.9 1.0 C3D A:HEM500 4.3 23.2 1.0 C2B A:HEM500 4.3 34.3 1.0 C2C A:HEM500 4.3 23.6 1.0 C3B A:HEM500 4.3 33.0 1.0 CD1 A:LEU144 4.7 23.3 1.0

Iron binding site 2 out of 2 in the Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Cs H-Nox Mutant with Unnatural Amino Acid 4-Cyano-L-Phenylalanine at Site 5 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe201 b:25.6 occ:1.00 FE B:HEM201 0.0 25.6 1.0 ND B:HEM201 2.0 24.2 1.0 NA B:HEM201 2.0 25.2 1.0 NC B:HEM201 2.0 28.3 1.0 NB B:HEM201 2.0 28.1 1.0 O B:HOH342 2.2 39.2 1.0 NE2 B:HIS102 2.2 24.0 1.0 C1D B:HEM201 3.0 23.5 1.0 C4D B:HEM201 3.0 26.5 1.0 C1A B:HEM201 3.0 26.7 1.0 C4A B:HEM201 3.0 30.5 1.0 C4C B:HEM201 3.0 26.9 1.0 C1B B:HEM201 3.0 32.7 1.0 CD2 B:HIS102 3.1 23.8 1.0 C1C B:HEM201 3.1 24.1 1.0 C4B B:HEM201 3.1 30.0 1.0 CE1 B:HIS102 3.2 28.8 1.0 CHD B:HEM201 3.4 33.5 1.0 CHA B:HEM201 3.4 26.6 1.0 CHB B:HEM201 3.4 30.1 1.0 CHC B:HEM201 3.5 26.5 1.0 C2D B:HEM201 4.2 23.8 1.0 C3D B:HEM201 4.2 22.8 1.0 C2A B:HEM201 4.2 27.3 1.0 C3A B:HEM201 4.2 32.2 1.0 CG B:HIS102 4.2 27.8 1.0 C3C B:HEM201 4.2 24.8 1.0 C2B B:HEM201 4.3 32.3 1.0 C2C B:HEM201 4.3 23.9 1.0 ND1 B:HIS102 4.3 28.6 1.0 C3B B:HEM201 4.3 30.5 1.0 CZ B:PHE78 4.7 52.4 1.0 CD1 B:LEU144 4.8 26.9 1.0

C.Kearney, L.T.Olenginski, T.D.Hirn, G.D.Fowler, D.Tariq, S.H.Brewer, C.M.Phillips-Piro. Exploring Local Solvation Environments of A Heme Protein Using the Spectroscopic Reporter 4-Cyano-L-Phenylalanine. Rsc Adv V. 8 13503 2018.
ISSN: ESSN 2046-2069
PubMed: 29780583
DOI: 10.1039/C8RA02000K