Magnesium in PDB 8d39: The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid

The structure of The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid, PDB code: 8d39 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)	43.11 / 1.27
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.165, 51.387, 79.229, 90, 92, 90
R / Rfree (%)	13.7 / 14.9

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

Chlorine	(Cl)	1 atom
Iron	(Fe)	1 atom

The binding sites of Magnesium atom in the The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid (pdb code 8d39). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid, PDB code: 8d39:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg504 b:30.6 occ:1.00 O A:HOH1064 2.1 34.9 1.0 O A:HOH1163 2.1 41.0 1.0 O A:HOH690 2.2 18.1 1.0 O A:HOH1072 2.2 28.6 1.0 O A:HOH1051 4.1 20.9 1.0 O A:HOH1019 4.2 27.2 1.0 OE1 A:GLN203 4.3 15.2 1.0 O A:TRP91 4.3 11.8 1.0 O A:HOH1015 4.4 38.1 1.0 O A:HOH768 4.5 23.5 1.0 O A:HOH971 4.7 29.3 1.0 O A:HOH823 4.9 13.8 1.0 O A:HOH842 4.9 28.4 1.0

Magnesium binding site 2 out of 2 in the The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Crystal Structure of Wt CYP199A4 Bound to 4-Benzoylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg505 b:13.2 occ:1.00 O A:HOH1010 2.1 15.6 1.0 O A:HOH1013 2.1 15.9 1.0 O A:HOH638 2.1 15.1 1.0 OD1 A:ASN214 4.0 12.2 1.0 O A:HOH736 4.2 19.4 1.0 O A:HOH744 4.3 24.3 1.0 NZ A:LYS167 4.3 12.4 1.0

T.Coleman, J.Z.H.Lee, A.M.Kirk, D.Z.Doherty, M.N.Podgorski, D.K.Pinidiya, J.B.Bruning, J.J.De Voss, E.H.Krenske, S.G.Bell. Enabling Aromatic Hydroxylation in A Cytochrome P450 Monooxygenase Enzyme Through Protein Engineering. Chemistry V. 28 01895 2022.
ISSN: ISSN 0947-6539
PubMed: 36043399
DOI: 10.1002/CHEM.202201895