Chlorine in PDB 7reh: Crystal Structure of T252E CYP199A4 Bound to 4-Methoxybenzoic Acid

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

Resolution Low / High (Å)	29.22 / 1.55
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.31, 51.51, 79.65, 90, 92.21, 90
R / Rfree (%)	17.1 / 20.3

The structure of Crystal Structure of T252E CYP199A4 Bound to 4-Methoxybenzoic Acid also contains other interesting chemical elements:

Magnesium	(Mg)	1 atom
Iron	(Fe)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of T252E CYP199A4 Bound to 4-Methoxybenzoic Acid (pdb code 7reh). 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 T252E CYP199A4 Bound to 4-Methoxybenzoic Acid, PDB code: 7reh:

Chlorine binding site 1 out of 1 in the Crystal Structure of T252E 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 Crystal Structure of T252E CYP199A4 Bound to 4-Methoxybenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:33.4 occ:1.00 O A:HOH615 2.7 23.4 1.0 OH A:TYR177 2.7 9.8 1.0 OD1 A:ASN207 3.1 16.8 1.0 CZ A:TYR177 3.3 9.4 1.0 CE1 A:TYR177 3.4 8.3 1.0 O A:HOH845 3.5 16.0 1.0 ND2 A:ASN207 3.6 13.8 1.0 CG A:ASN207 3.6 16.6 1.0 CB A:GLN203 3.8 9.8 1.0 CA A:GLN203 3.9 11.4 1.0 CD A:ARG243 3.9 4.6 1.0 CG A:GLN203 4.0 14.2 1.0 O A:GLN203 4.1 11.6 1.0 OE1 A:GLN203 4.1 21.2 1.0 CG1 A:VAL206 4.3 8.6 1.0 C A:GLN203 4.4 13.0 1.0 CD A:GLN203 4.5 23.0 1.0 CG A:ARG243 4.5 6.4 1.0 CE2 A:TYR177 4.6 9.7 1.0 CD A:ARG92 4.6 8.8 1.0 CD1 A:TYR177 4.6 6.9 1.0 CB A:VAL206 4.7 9.4 1.0 NH2 A:ARG243 4.8 7.1 1.0 CB A:ARG92 4.9 12.1 1.0 N A:ASN207 4.9 11.0 1.0 NE A:ARG243 5.0 5.2 1.0 CB A:ASN207 5.0 12.9 1.0

M.N.Podgorski, J.S.Harbort, J.H.Z.Lee, G.T.Nguyen, J.B.Bruning, W.A.Donald, P.V.Bernhardt, J.R.Harmer, S.G.Bell. An Altered Heme Environment in An Engineered Cytochrome P450 Enzyme Enables the Switch From Monooxygenase to Peroxygenase Activity Acs Catalysis 1614 2022.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.1C05877