Chlorine in PDB 7kcs: The Crystal Structure of 4-Vinylbenzoate-Bound Wild-Type CYP199A4

The structure of The Crystal Structure of 4-Vinylbenzoate-Bound Wild-Type CYP199A4, PDB code: 7kcs was solved by T.Coleman, 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)	39.48 / 1.77
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.312, 51.387, 79.008, 90, 92.16, 90
R / Rfree (%)	19.5 / 23.7

The structure of The Crystal Structure of 4-Vinylbenzoate-Bound Wild-Type CYP199A4 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structure of 4-Vinylbenzoate-Bound Wild-Type CYP199A4 (pdb code 7kcs). 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 4-Vinylbenzoate-Bound Wild-Type CYP199A4, PDB code: 7kcs:

Chlorine binding site 1 out of 1 in the The Crystal Structure of 4-Vinylbenzoate-Bound Wild-Type CYP199A4


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 4-Vinylbenzoate-Bound Wild-Type CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:30.7 occ:0.58 OH A:TYR177 2.7 15.4 1.0 CE1 A:TYR177 3.5 13.2 1.0 O A:HOH732 3.5 18.4 1.0 CZ A:TYR177 3.5 14.9 1.0 OD1 A:ASN207 3.6 20.7 1.0 OE1 A:GLN203 3.7 35.2 1.0 ND2 A:ASN207 3.7 26.6 1.0 CG A:GLN203 3.9 29.6 1.0 CD A:ARG92 4.0 9.8 1.0 CG A:ASN207 4.0 22.6 1.0 CD A:ARG243 4.0 10.7 1.0 CB A:GLN203 4.1 20.1 1.0 CB A:ARG92 4.1 16.1 1.0 CD A:GLN203 4.2 34.5 1.0 CA A:GLN203 4.4 18.1 1.0 NH2 A:ARG243 4.4 11.9 1.0 O A:GLN203 4.6 20.1 1.0 CH2 A:TRP91 4.7 19.2 1.0 CG A:ARG92 4.7 13.5 1.0 CZ3 A:TRP91 4.7 21.8 1.0 NH1 A:ARG92 4.8 12.9 1.0 CD1 A:TYR177 4.8 17.0 1.0 CE2 A:TYR177 4.9 13.3 1.0 CG A:ARG243 4.9 10.8 1.0 NE A:ARG243 4.9 10.8 1.0 C A:GLN203 5.0 21.8 1.0

T.Coleman, A.M.Kirk, R.R.Chao, M.N.Podgorski, J.S.Harbort, L.R.Churchman, J.B.Bruning, P.V.Bernhardt, J.R.Harmer, E.H.Krenske, J.J.De Voss, S.G.Bell. Understanding the Mechanistic Requirements For Efficient and Stereoselective Alkene Epoxidation By A Cytochrome P450 Enzyme Acs Catalysis V. 11 1995 2021.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.0C04872