Chlorine in PDB 7n14: Crystal Structure of 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4

The structure of Crystal Structure of 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4, PDB code: 7n14 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)	43.17 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.194, 51.525, 79.127, 90, 92.25, 90
R / Rfree (%)	16.5 / 19.7

The structure of Crystal Structure of 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4 (pdb code 7n14). 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 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4, PDB code: 7n14:

Chlorine binding site 1 out of 1 in the Crystal Structure of 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4


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 4-(1H-1,2,4-Triazol-1-Yl)Benzoic Acid-Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:55.6 occ:1.00 OH A:TYR177 2.5 19.3 1.0 O A:HOH788 2.9 26.4 1.0 OD1 A:ASN207 3.2 21.9 1.0 CZ A:TYR177 3.3 17.9 1.0 CE1 A:TYR177 3.3 18.0 1.0 O A:HOH827 3.6 18.3 1.0 ND2 A:ASN207 3.6 22.2 1.0 CG A:ASN207 3.7 24.7 1.0 OE1 A:GLN203 3.9 38.9 1.0 CD A:ARG243 4.0 15.8 1.0 CG A:GLN203 4.0 29.9 1.0 CB A:GLN203 4.0 23.8 1.0 CA A:GLN203 4.1 18.9 1.0 CD A:ARG92 4.3 16.3 1.0 O A:GLN203 4.4 19.5 1.0 CD A:GLN203 4.4 31.6 1.0 CE2 A:TYR177 4.5 14.5 1.0 NH2 A:ARG243 4.5 17.3 1.0 CD1 A:TYR177 4.6 17.9 1.0 CB A:ARG92 4.6 14.7 1.0 CG A:ARG243 4.6 14.2 1.0 C A:GLN203 4.7 20.1 1.0 NE A:ARG243 4.9 15.4 1.0 NH1 A:ARG92 4.9 16.1 1.0 CG1 A:VAL206 5.0 17.9 1.0

M.N.Podgorski, T.Coleman, P.D.Giang, C.R.Wang, J.B.Bruning, P.V.Bernhardt, J.J.De Voss, S.G.Bell. To Be, or Not to Be, An Inhibitor: A Comparison of Azole Interactions with and Oxidation By A Cytochrome P450 Enzyme. Inorg.Chem. V. 61 236 2022.
ISSN: ISSN 0020-1669
PubMed: 34910500
DOI: 10.1021/ACS.INORGCHEM.1C02786