Chlorine in PDB 7tzx: The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid

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

Resolution Low / High (Å)	43.11 / 1.41
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.273, 51.434, 79.085, 90, 92.16, 90
R / Rfree (%)	15.7 / 18

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

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid (pdb code 7tzx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid, PDB code: 7tzx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic 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 Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:20.6 occ:0.92 CL08 A:L3C501 0.0 20.6 0.9 C07 A:L3C501 1.8 17.3 0.9 H071 A:L3C501 2.4 20.8 0.9 H072 A:L3C501 2.4 20.8 0.9 C06 A:L3C501 2.8 14.4 0.9 NA A:HEM502 3.3 13.5 1.0 FE A:HEM502 3.4 12.8 1.0 H011 A:L3C501 3.4 16.8 0.9 C01 A:L3C501 3.5 14.0 0.9 CG2 A:THR252 3.5 15.2 1.0 CB A:ALA248 3.6 14.8 1.0 NB A:HEM502 3.7 11.7 1.0 CZ A:PHE182 3.7 12.7 1.0 C4A A:HEM502 3.7 12.5 1.0 C05 A:L3C501 3.7 14.4 0.9 H051 A:L3C501 3.8 17.2 0.9 ND A:HEM502 3.8 12.0 1.0 CHB A:HEM502 4.0 12.8 1.0 C1A A:HEM502 4.0 11.9 1.0 C1B A:HEM502 4.0 11.0 1.0 CE1 A:PHE182 4.1 15.0 1.0 NC A:HEM502 4.1 11.1 1.0 CA A:ALA248 4.3 11.9 1.0 C4D A:HEM502 4.3 11.1 1.0 O A:ALA248 4.4 15.9 1.0 CHA A:HEM502 4.5 11.4 1.0 CG2 A:VAL295 4.5 17.9 1.0 C1D A:HEM502 4.5 11.6 1.0 C4B A:HEM502 4.6 10.5 1.0 C3A A:HEM502 4.6 12.8 1.0 C2A A:HEM502 4.7 13.0 1.0 C02 A:L3C501 4.7 10.6 0.9 CB A:THR252 4.8 14.6 1.0 C A:ALA248 4.8 15.6 1.0 CE2 A:PHE182 4.9 14.8 1.0 C4C A:HEM502 4.9 11.1 1.0 C04 A:L3C501 4.9 13.6 0.9 CHD A:HEM502 4.9 12.9 1.0 C1C A:HEM502 5.0 11.6 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:53.9 occ:1.00 OH A:TYR177 2.5 19.1 1.0 O A:HOH729 2.8 27.5 1.0 CG A:GLN203 3.1 46.7 1.0 OE1 A:GLN203 3.4 49.5 1.0 CZ A:TYR177 3.4 18.7 1.0 CE1 A:TYR177 3.4 14.5 1.0 OD1 A:ASN207 3.6 19.8 1.0 CD A:GLN203 3.6 31.2 1.0 O A:HOH869 3.6 18.1 1.0 ND2 A:ASN207 3.9 20.9 1.0 CD A:ARG92 4.0 13.9 1.0 CG A:ASN207 4.1 21.5 1.0 CD A:ARG243 4.1 14.5 1.0 CB A:ARG92 4.2 14.0 1.0 CB A:GLN203 4.2 24.9 1.0 CA A:GLN203 4.3 18.1 1.0 NH1 A:ARG243 4.5 15.7 1.0 CH2 A:TRP91 4.6 18.1 1.0 O A:GLN203 4.7 19.0 1.0 CE2 A:TYR177 4.7 13.1 1.0 CG A:ARG92 4.7 13.5 1.0 CZ3 A:TRP91 4.7 24.2 1.0 CD1 A:TYR177 4.7 15.3 1.0 NE2 A:GLN203 4.8 45.2 1.0 NH1 A:ARG92 4.8 13.8 1.0 CG A:ARG243 4.8 14.0 1.0 NE A:ARG243 4.9 14.0 1.0 C A:GLN203 5.0 17.7 1.0

M.N.Podgorski, J.Scaffidi-Muta, S.G.Bell. The Crystal Structure of Wt CYP199A4 Bound to 4-Chloromethylbenzoic Acid To Be Published.