Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of the 5-Selective H176Y Mutant of Cytochrome Txte, PDB code: 5d40:

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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 B:Cl510 b:13.9 occ:1.00 O B:HOH834 3.0 11.5 1.0 O1 B:GOL503 3.1 13.5 1.0 O B:HOH846 3.2 10.5 1.0 NH1 B:ARG264 3.2 14.2 1.0 CD B:ARG264 3.6 18.3 1.0 C1 B:GOL503 3.6 13.2 1.0 CE2 B:TYR289 3.7 5.6 1.0 CG B:LEU260 4.0 7.3 1.0 CA B:ALA261 4.0 7.7 1.0 C2 B:GOL503 4.2 13.4 1.0 OH B:TYR289 4.3 9.3 1.0 CZ B:ARG264 4.3 13.8 1.0 N B:ALA261 4.3 6.5 1.0 CD2 B:LEU260 4.4 10.3 1.0 NE B:ARG264 4.4 17.7 1.0 CB B:ALA261 4.4 9.7 1.0 CZ B:TYR289 4.5 6.0 1.0 O B:LEU260 4.5 7.4 1.0 CG B:ARG264 4.5 12.5 1.0 C B:LEU260 4.5 7.3 1.0 CD2 B:TYR289 4.6 5.0 1.0 CB B:ARG264 4.6 10.7 1.0 O3 B:GOL503 4.9 25.1 1.0 CB B:LEU260 5.0 7.0 1.0 CD1 B:LEU260 5.0 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