Chlorine in PDB 7r8s: The Crystal Structure of CYP199A4 Bound to 4-N-Propylbenzoic Acid

The structure of The Crystal Structure of CYP199A4 Bound to 4-N-Propylbenzoic Acid, PDB code: 7r8s 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)	44.09 / 1.37
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.111, 51.434, 79.48, 90, 91.85, 90
R / Rfree (%)	16.6 / 18.6

The structure of The Crystal Structure of CYP199A4 Bound to 4-N-Propylbenzoic Acid also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structure of CYP199A4 Bound to 4-N-Propylbenzoic Acid (pdb code 7r8s). 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 CYP199A4 Bound to 4-N-Propylbenzoic Acid, PDB code: 7r8s:

Chlorine binding site 1 out of 1 in the The Crystal Structure of CYP199A4 Bound to 4-N-Propylbenzoic 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 CYP199A4 Bound to 4-N-Propylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:52.5 occ:1.00 O A:HOH960 2.6 23.4 1.0 OH A:TYR177 2.7 13.3 1.0 OE1 A:GLN203 3.4 31.4 1.0 CE1 A:TYR177 3.4 10.2 1.0 CZ A:TYR177 3.5 13.0 1.0 CG A:GLN203 3.5 23.9 1.0 CD A:GLN203 3.8 27.5 1.0 O A:HOH870 3.8 13.9 1.0 CB A:GLN203 3.8 14.0 1.0 OD1 A:ASN207 3.9 14.3 1.0 CD A:ARG92 3.9 9.8 1.0 ND2 A:ASN207 4.0 13.8 1.0 CB A:ARG92 4.0 11.2 1.0 CA A:GLN203 4.3 10.6 1.0 CG A:ASN207 4.3 13.6 1.0 CD A:ARG243 4.4 10.4 1.0 CZ3 A:TRP91 4.4 19.1 1.0 CH2 A:TRP91 4.4 14.8 1.0 CG A:ARG92 4.6 10.0 1.0 NH2 A:ARG243 4.6 9.2 1.0 CD1 A:TYR177 4.8 11.3 1.0 O A:GLN203 4.8 12.2 1.0 CE2 A:TYR177 4.8 10.7 1.0 NH1 A:ARG92 4.9 9.2 1.0

T.Coleman, D.Z.Doherty, T.Zhang, M.N.Podgorski, R.Qiao, J.H.Z.Lee, J.B.Bruning, J.J.De Voss, W.Zhou, S.G.Bell. Exploring the Factors Which Result in Cytochrome P450 Catalyzed Desaturation Versus Hydroxylation. Chem Asian J V. 17 00986 2022.
ISSN: ESSN 1861-471X
PubMed: 36268769
DOI: 10.1002/ASIA.202200986