Chlorine in PDB 7u00: The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid

The structure of The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid, PDB code: 7u00 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)	43.15 / 1.66
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.137, 51.43, 79.334, 90, 91.98, 90
R / Rfree (%)	16.7 / 20

The structure of The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid also contains other interesting chemical elements:

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

The binding sites of Chlorine atom in the The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid (pdb code 7u00). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid, PDB code: 7u00:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic 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-(2-Chloroethyl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:8.6 occ:0.43 CL09 A:L4I502 0.0 8.6 0.4 H081 A:L4I502 0.9 13.8 0.6 C08 A:L4I502 1.3 11.6 0.6 CL09 A:L4I502 1.7 11.1 0.6 C08 A:L4I502 1.8 11.4 0.4 H082 A:L4I502 2.0 13.8 0.6 H082 A:L4I502 2.3 13.6 0.4 H081 A:L4I502 2.3 13.6 0.4 C07 A:L4I502 2.5 10.6 0.6 H071 A:L4I502 2.7 12.6 0.6 H071 A:L4I502 2.7 12.5 0.4 C07 A:L4I502 2.7 10.5 0.4 FE A:HEM501 3.2 10.5 1.0 NA A:HEM501 3.2 7.8 1.0 H072 A:L4I502 3.2 12.6 0.6 C06 A:L4I502 3.4 9.5 0.6 CG2 A:THR252 3.4 7.6 1.0 NB A:HEM501 3.5 7.6 1.0 H011 A:L4I502 3.5 12.6 0.6 C06 A:L4I502 3.5 9.5 0.4 H072 A:L4I502 3.5 12.5 0.4 CB A:ALA248 3.5 11.6 1.0 H011 A:L4I502 3.6 12.6 0.4 ND A:HEM501 3.6 6.8 1.0 C4A A:HEM501 3.7 9.4 1.0 C01 A:L4I502 3.8 10.5 0.6 NC A:HEM501 3.8 11.4 1.0 C01 A:L4I502 3.8 10.5 0.4 C1B A:HEM501 3.9 10.8 1.0 CHB A:HEM501 4.0 8.9 1.0 CZ A:PHE182 4.0 13.1 1.0 C1A A:HEM501 4.0 9.7 1.0 O A:ALA248 4.1 12.7 1.0 C4D A:HEM501 4.2 7.4 1.0 CA A:ALA248 4.3 9.4 1.0 C1D A:HEM501 4.3 9.4 1.0 CE2 A:PHE182 4.3 11.0 1.0 C4B A:HEM501 4.4 9.7 1.0 CHA A:HEM501 4.4 8.2 1.0 C05 A:L4I502 4.5 10.0 0.6 C05 A:L4I502 4.5 9.9 0.4 C4C A:HEM501 4.5 10.8 1.0 CB A:THR252 4.6 9.2 1.0 CHD A:HEM501 4.6 8.4 1.0 H051 A:L4I502 4.6 11.9 0.6 C1C A:HEM501 4.7 11.2 1.0 H051 A:L4I502 4.7 11.8 0.4 C3A A:HEM501 4.7 8.9 1.0 C A:ALA248 4.7 10.4 1.0 CG2 A:VAL295 4.8 10.9 1.0 C2A A:HEM501 4.8 10.1 1.0 CHC A:HEM501 4.9 8.9 1.0

Chlorine binding site 2 out of 3 in the The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic 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-(2-Chloroethyl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:11.1 occ:0.57 CL09 A:L4I502 0.0 11.1 0.6 H082 A:L4I502 1.5 13.6 0.4 CL09 A:L4I502 1.7 8.6 0.4 C08 A:L4I502 1.8 11.6 0.6 C08 A:L4I502 1.8 11.4 0.4 H082 A:L4I502 2.3 13.8 0.6 H081 A:L4I502 2.3 13.8 0.6 H081 A:L4I502 2.6 13.6 0.4 H071 A:L4I502 2.7 12.5 0.4 C07 A:L4I502 2.7 10.6 0.6 H071 A:L4I502 2.7 12.6 0.6 C07 A:L4I502 2.8 10.5 0.4 H072 A:L4I502 3.0 12.6 0.6 C4A A:HEM501 3.2 9.4 1.0 H072 A:L4I502 3.2 12.5 0.4 CHB A:HEM501 3.3 8.9 1.0 NA A:HEM501 3.3 7.8 1.0 CG2 A:VAL295 3.4 10.9 1.0 CE2 A:PHE182 3.7 11.0 1.0 C1B A:HEM501 3.7 10.8 1.0 CG1 A:VAL295 3.8 9.8 1.0 CG2 A:THR252 3.8 7.6 1.0 NB A:HEM501 3.8 7.6 1.0 CZ A:PHE182 3.9 13.1 1.0 C3A A:HEM501 3.9 8.9 1.0 FE A:HEM501 4.1 10.5 1.0 C1A A:HEM501 4.1 9.7 1.0 C06 A:L4I502 4.1 9.5 0.6 C06 A:L4I502 4.1 9.5 0.4 CB A:VAL295 4.2 9.5 1.0 CZ A:PHE298 4.2 12.1 1.0 CE2 A:PHE298 4.3 11.1 1.0 C2A A:HEM501 4.4 10.1 1.0 H011 A:L4I502 4.4 12.6 0.6 H011 A:L4I502 4.4 12.6 0.4 C2B A:HEM501 4.7 8.5 1.0 C01 A:L4I502 4.7 10.5 0.6 C01 A:L4I502 4.7 10.5 0.4 CMA A:HEM501 4.7 9.4 1.0 ND A:HEM501 4.8 6.8 1.0 C4B A:HEM501 4.8 9.7 1.0 CHA A:HEM501 4.9 8.2 1.0 CD2 A:PHE182 4.9 10.8 1.0 CB A:THR252 5.0 9.2 1.0

Chlorine binding site 3 out of 3 in the The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:37.6 occ:1.00 OH A:TYR177 2.7 14.8 1.0 OD1 A:ASN207 2.9 18.0 1.0 O A:HOH975 3.2 22.4 1.0 ND2 A:ASN207 3.4 16.8 1.0 CG A:ASN207 3.4 18.7 1.0 CZ A:TYR177 3.4 11.8 1.0 CE1 A:TYR177 3.4 11.4 1.0 O A:HOH913 3.6 14.3 1.0 CD A:ARG243 3.9 13.8 1.0 CB A:GLN203 3.9 16.6 1.0 CA A:GLN203 3.9 15.2 1.0 O A:GLN203 4.0 12.1 1.0 CG A:GLN203 4.2 22.9 1.0 OE1 A:GLN203 4.3 27.8 1.0 CG A:ARG243 4.4 6.8 1.0 CG1 A:VAL206 4.4 13.1 1.0 C A:GLN203 4.4 16.0 1.0 CB A:VAL206 4.6 7.7 1.0 CE2 A:TYR177 4.6 11.0 1.0 N A:ASN207 4.6 14.2 1.0 CB A:ASN207 4.6 13.7 1.0 CD1 A:TYR177 4.7 8.6 1.0 CD A:GLN203 4.7 32.1 1.0 NH2 A:ARG243 4.8 10.8 1.0 CD A:ARG92 4.8 10.0 1.0 O A:HOH713 4.9 12.9 1.0 NE A:ARG243 5.0 9.3 1.0 CA A:ASN207 5.0 11.9 1.0

M.N.Podgorski, S.G.Bell. The Crystal Structure of Wt CYP199A4 Bound to 4-(2-Chloroethyl)Benzoic Acid To Be Published.