Chlorine in PDB 8tay: The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid, PDB code: 8tay was solved by M.N.Podgorski, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.08 / 2.02
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.12, 51.574, 79.53, 90, 92.39, 90
R / Rfree (%)	17.7 / 22.3

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid (pdb code 8tay). 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 The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid, PDB code: 8tay:

Chlorine binding site 1 out of 1 in the The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of T252E CYP199A4 Bound to 4-(Thiophen-3-Yl) Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:46.8 occ:1.00 OH A:TYR177 2.8 12.7 1.0 OD1 A:ASN207 3.4 21.5 1.0 ND2 A:ASN207 3.5 24.6 1.0 O A:HOH757 3.5 21.5 1.0 CZ A:TYR177 3.6 17.8 1.0 CG A:GLN203 3.6 33.4 1.0 CE1 A:TYR177 3.6 14.7 1.0 NE2 A:GLN203 3.7 27.0 1.0 CG A:ASN207 3.8 25.8 1.0 CB A:GLN203 4.0 23.7 1.0 CA A:GLN203 4.1 24.3 1.0 CD A:ARG243 4.1 12.7 1.0 CD A:GLN203 4.2 27.9 1.0 O A:GLN203 4.3 20.8 1.0 CD A:ARG92 4.5 17.8 1.0 NH2 A:ARG243 4.5 14.8 1.0 CB A:ARG92 4.6 20.1 1.0 C A:GLN203 4.7 23.4 1.0 CE2 A:TYR177 4.8 14.9 1.0 CG A:ARG243 4.8 14.1 1.0 CD1 A:TYR177 4.9 16.5 1.0 CG1 A:VAL206 4.9 20.8 1.0 NE A:ARG243 5.0 13.9 1.0

M.N.Podgorski, J.H.Z.Lee, J.S.Harbort, G.T.H.Nguyen, D.Z.Doherty, W.A.Donald, J.R.Harmer, J.B.Bruning, S.G.Bell. Characterisation of the Heme Aqua-Ligand Coordination Environment in An Engineered Peroxygenase Cytochrome P450 Variant. J.Inorg.Biochem. V. 249 12391 2023.
ISSN: ISSN 0162-0134
PubMed: 37837941
DOI: 10.1016/J.JINORGBIO.2023.112391