Chlorine in PDB 8vf0: The Crystal Structure of Qe CYP199A4 Bound to 4-Methoxybenzoic Acid

The structure of The Crystal Structure of Qe CYP199A4 Bound to 4-Methoxybenzoic Acid, PDB code: 8vf0 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)	44.63 / 2.03
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.694, 51.593, 78.507, 90, 93.17, 90
R / Rfree (%)	19.2 / 23.5

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

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structure of Qe CYP199A4 Bound to 4-Methoxybenzoic Acid (pdb code 8vf0). 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 Qe CYP199A4 Bound to 4-Methoxybenzoic Acid, PDB code: 8vf0:

Chlorine binding site 1 out of 1 in the The Crystal Structure of Qe CYP199A4 Bound to 4-Methoxybenzoic 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 Qe CYP199A4 Bound to 4-Methoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:49.0 occ:1.00 OH A:TYR177 2.6 27.2 1.0 O A:HOH834 2.9 31.1 1.0 CE1 A:TYR177 3.3 21.8 1.0 CZ A:TYR177 3.3 21.9 1.0 CG A:GLN203 3.5 36.1 1.0 CD A:ARG92 3.6 20.8 1.0 CB A:ARG92 3.8 23.1 1.0 CD A:GLN203 3.9 36.9 1.0 CZ3 A:TRP91 4.0 27.1 1.0 CH2 A:TRP91 4.0 25.4 1.0 O A:HOH618 4.2 21.4 1.0 CB A:GLN203 4.2 29.4 1.0 OE1 A:GLN203 4.2 39.7 1.0 CG A:ARG92 4.3 18.4 1.0 ND2 A:ASN207 4.3 30.4 1.0 CA A:GLN203 4.4 27.8 1.0 NE2 A:GLN203 4.5 33.9 1.0 NH1 A:ARG92 4.6 22.3 1.0 CD A:ARG243 4.6 18.0 1.0 CD1 A:TYR177 4.6 22.1 1.0 CE2 A:TYR177 4.7 19.7 1.0 OD1 A:ASN207 4.7 32.5 1.0 O A:HOH729 4.7 38.1 1.0 NH2 A:ARG243 4.7 19.0 1.0 NE A:ARG92 4.8 19.4 1.0 CG A:ASN207 4.9 33.0 1.0 CZ2 A:TRP91 4.9 23.1 1.0 CE3 A:TRP91 4.9 26.7 1.0

M.N.Podgorski, J.Akter, L.R.Churchman, J.B.Bruning, J.J.De Voss, S.G.Bell. Engineering Peroxygenase Activity Into Cytochrome P450 Monooxygenases Through Modification of the Oxygen Binding Region Acs Catalysis 7426 2024.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C01326