Chlorine in PDB 7tp6: The Crystal Structure of T252E CYP199A4 Bound to 4-Methylthiobenzoic Acid

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-Methylthiobenzoic Acid, PDB code: 7tp6 was solved by M.Podgorski, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.95 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.13, 51.79, 79.96, 90, 92.27, 90
R / Rfree (%)	19.2 / 23.2

The structure of The Crystal Structure of T252E CYP199A4 Bound to 4-Methylthiobenzoic 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-Methylthiobenzoic Acid (pdb code 7tp6). 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-Methylthiobenzoic Acid, PDB code: 7tp6:

Chlorine binding site 1 out of 1 in the The Crystal Structure of T252E CYP199A4 Bound to 4-Methylthiobenzoic 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-Methylthiobenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:35.8 occ:1.00 OH A:TYR177 2.8 14.2 1.0 OD1 A:ASN207 3.2 23.3 1.0 O A:HOH743 3.5 21.4 1.0 CE1 A:TYR177 3.5 12.4 1.0 CZ A:TYR177 3.5 12.9 1.0 NE2 A:GLN203 3.6 20.8 1.0 ND2 A:ASN207 3.7 25.2 1.0 CG A:ASN207 3.8 20.3 1.0 CB A:GLN203 3.8 13.7 1.0 CG A:GLN203 3.8 18.6 1.0 CA A:GLN203 3.9 14.3 1.0 O A:GLN203 4.1 15.1 1.0 CD A:ARG243 4.1 8.3 1.0 CD A:GLN203 4.2 22.8 1.0 C A:GLN203 4.5 16.5 1.0 CD A:ARG92 4.5 10.9 1.0 CG1 A:VAL206 4.6 14.8 1.0 CB A:ARG92 4.7 14.8 1.0 NH2 A:ARG243 4.7 11.0 1.0 CD1 A:TYR177 4.8 12.5 1.0 CE2 A:TYR177 4.8 9.3 1.0 CB A:VAL206 4.8 13.8 1.0 CG A:ARG243 4.8 8.8 1.0

M.N.Podgorski, T.Coleman, L.R.Churchman, J.B.Bruning, J.J.De Voss, S.G.Bell. Investigating the Active Oxidants Involved in Cytochrome P450 Catalyzed Sulfoxidation Reactions. Chemistry V. 28 02428 2022.
ISSN: ISSN 0947-6539
PubMed: 36169207
DOI: 10.1002/CHEM.202202428