Iron in PDB 5d40: Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte

The structure of Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte, PDB code: 5d40 was solved by J.K.B.Cahn, S.C.Dodani, F.H.Arnold, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.21 / 1.51
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	74.721, 99.207, 105.294, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 21.5

The structure of Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte (pdb code 5d40). 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 the 5-Selective H176Y Mutant of Cytochrome Txte, PDB code: 5d40:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte


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 the 5-Selective H176Y Mutant of Cytochrome Txte within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:7.2 occ:1.00 FE A:HEM501 0.0 7.2 1.0 ND A:HEM501 2.0 8.1 1.0 NA A:HEM501 2.1 6.3 1.0 NC A:HEM501 2.1 8.2 1.0 NB A:HEM501 2.1 6.9 1.0 SG A:CYS357 2.4 7.0 1.0 C4D A:HEM501 3.0 5.5 1.0 C4B A:HEM501 3.0 6.7 1.0 C1D A:HEM501 3.0 7.2 1.0 C1A A:HEM501 3.1 4.2 1.0 C4C A:HEM501 3.1 7.3 1.0 C1B A:HEM501 3.1 5.9 1.0 C1C A:HEM501 3.1 7.1 1.0 C4A A:HEM501 3.1 5.8 1.0 CHC A:HEM501 3.4 7.9 1.0 CHA A:HEM501 3.4 4.8 1.0 CB A:CYS357 3.4 5.7 1.0 CHD A:HEM501 3.4 7.8 1.0 CHB A:HEM501 3.5 5.3 1.0 CA A:CYS357 4.0 6.5 1.0 C3B A:HEM501 4.3 6.7 1.0 C2B A:HEM501 4.3 6.3 1.0 C3C A:HEM501 4.3 7.3 1.0 C2D A:HEM501 4.3 6.6 1.0 C2A A:HEM501 4.3 4.5 1.0 C3D A:HEM501 4.3 5.7 1.0 C3A A:HEM501 4.3 5.2 1.0 C2C A:HEM501 4.3 7.4 1.0 NE1 A:TRP502 4.4 8.4 1.0 O A:HOH660 4.5 12.2 1.0 N A:LEU358 4.7 8.3 1.0 C A:CYS357 4.8 6.8 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte


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 the 5-Selective H176Y Mutant of Cytochrome Txte within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:7.6 occ:1.00 FE B:HEM501 0.0 7.6 1.0 ND B:HEM501 2.0 7.5 1.0 NC B:HEM501 2.1 7.2 1.0 NA B:HEM501 2.1 6.6 1.0 NB B:HEM501 2.1 7.8 1.0 O B:HOH665 2.2 31.7 1.0 SG B:CYS357 2.4 7.5 1.0 C4D B:HEM501 3.0 5.8 1.0 C4C B:HEM501 3.0 7.4 1.0 C1D B:HEM501 3.0 7.5 1.0 C4B B:HEM501 3.1 8.1 1.0 C1B B:HEM501 3.1 6.3 1.0 C1A B:HEM501 3.1 5.2 1.0 C4A B:HEM501 3.1 6.0 1.0 C1C B:HEM501 3.1 6.5 1.0 CB B:CYS357 3.4 6.1 1.0 CHA B:HEM501 3.4 5.7 1.0 CHD B:HEM501 3.4 7.5 1.0 CHC B:HEM501 3.5 7.5 1.0 CHB B:HEM501 3.5 5.9 1.0 CA B:CYS357 4.0 6.7 1.0 C3C B:HEM501 4.3 6.6 1.0 C3B B:HEM501 4.3 8.3 1.0 C2C B:HEM501 4.3 7.3 1.0 C2B B:HEM501 4.3 5.6 1.0 C3D B:HEM501 4.3 5.8 1.0 C2D B:HEM501 4.3 5.2 1.0 C3A B:HEM501 4.3 5.8 1.0 C2A B:HEM501 4.3 5.5 1.0 NE1 B:TRP502 4.4 7.6 1.0 O B:HOH632 4.5 11.3 1.0 N B:LEU358 4.7 7.4 1.0 C B:CYS357 4.7 7.5 1.0

S.C.Dodani, G.Kiss, J.K.Cahn, Y.Su, V.S.Pande, F.H.Arnold. Discovery of A Regioselectivity Switch in Nitrating P450S Guided By Molecular Dynamics Simulations and Markov Models. Nat.Chem. V. 8 419 2016.
ISSN: ESSN 1755-4349
PubMed: 27102675
DOI: 10.1038/NCHEM.2474