Chlorine in PDB 5yqh: The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid

The structure of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid, PDB code: 5yqh was solved by W.Zhou, T.Zhang, R.Qiao, S.Bell, T.Coleman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.53 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	105.928, 143.242, 171.889, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 23.7

The structure of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid (pdb code 5yqh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid, PDB code: 5yqh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl 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 CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:45.3 occ:1.00 O A:HOH749 3.0 46.9 1.0 OH A:TYR177 3.0 39.1 1.0 NH1 A:ARG92 3.6 38.5 1.0 NE2 A:GLN203 3.6 38.0 1.0 CD A:ARG92 3.7 38.3 1.0 CG A:GLN203 3.7 34.2 1.0 CD A:ARG243 3.8 29.9 1.0 CE1 A:TYR177 3.8 33.9 1.0 CZ A:TYR177 3.9 36.2 1.0 NH2 A:ARG243 4.1 33.9 1.0 CD A:GLN203 4.2 36.3 1.0 CB A:GLN203 4.2 34.5 1.0 NE A:ARG243 4.5 32.9 1.0 CZ A:ARG92 4.5 40.1 1.0 CG A:ARG243 4.5 34.4 1.0 NE A:ARG92 4.6 35.8 1.0 CB A:ARG92 4.6 35.2 1.0 CZ A:ARG243 4.6 33.8 1.0 CA A:GLN203 4.6 36.9 1.0 CH2 A:TRP91 4.7 36.7 1.0 CG A:ARG92 4.8 38.2 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl 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 CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl505 b:63.6 occ:1.00 OH B:TYR177 2.8 43.9 1.0 NE2 B:GLN203 3.0 50.7 1.0 O B:HOH695 3.3 55.4 1.0 CG B:GLN203 3.5 42.4 1.0 CE1 B:TYR177 3.5 34.2 1.0 CZ B:TYR177 3.6 39.2 1.0 NH1 B:ARG92 3.7 52.3 1.0 CD B:ARG92 3.7 47.7 1.0 CD B:GLN203 3.7 49.1 1.0 CD B:ARG243 3.9 35.3 1.0 CB B:GLN203 4.0 34.1 1.0 NH2 B:ARG243 4.2 48.4 1.0 CA B:GLN203 4.5 39.2 1.0 NE B:ARG243 4.5 43.4 1.0 CZ B:ARG92 4.6 50.2 1.0 NE B:ARG92 4.6 43.9 1.0 CZ B:ARG243 4.7 48.2 1.0 CG B:ARG243 4.7 44.3 1.0 CB B:ARG92 4.8 43.2 1.0 CD1 B:TYR177 4.8 32.2 1.0 CG B:ARG92 4.8 46.4 1.0 CH2 B:TRP91 4.9 45.1 1.0 CE2 B:TYR177 4.9 33.0 1.0 OE1 B:GLN203 5.0 46.4 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl 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 CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:71.1 occ:1.00 NH2 C:ARG92 2.6 63.6 1.0 N1 C:8ZX502 2.8 59.0 1.0 NE C:ARG243 3.1 50.7 1.0 NH1 C:ARG243 3.2 60.2 1.0 CZ C:ARG92 3.2 65.8 1.0 OG C:SER247 3.2 55.9 1.0 NH1 C:ARG92 3.4 59.6 1.0 CZ C:ARG243 3.5 63.9 1.0 C4 C:8ZX502 3.6 56.1 1.0 O1 C:8ZX502 3.8 55.1 1.0 CA C:SER244 4.0 45.6 1.0 N C:SER244 4.0 46.4 1.0 CB C:SER247 4.0 45.5 1.0 C C:ARG243 4.2 49.3 1.0 CD C:ARG243 4.2 47.7 1.0 OG C:SER244 4.2 51.0 1.0 NE C:ARG92 4.2 61.2 1.0 CG C:ARG243 4.3 48.8 1.0 CB C:ARG243 4.3 48.1 1.0 O C:ARG243 4.3 46.9 1.0 OH C:TYR177 4.4 53.4 1.0 OG C:SER95 4.6 46.0 1.0 CB C:SER244 4.7 43.0 1.0 CB C:SER95 4.8 47.3 1.0 NH2 C:ARG243 4.8 65.5 1.0 O C:LEU240 4.8 49.2 1.0 CA C:ARG243 4.9 46.1 1.0 C1 C:8ZX502 4.9 53.1 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:75.7 occ:1.00 O1 D:8ZX502 2.9 56.6 1.0 NH1 D:ARG243 3.0 61.1 1.0 NE D:ARG243 3.1 51.5 1.0 NH2 D:ARG92 3.3 67.2 1.0 CZ D:ARG243 3.5 60.7 1.0 N1 D:8ZX502 3.6 49.8 1.0 CZ D:ARG92 3.6 65.8 1.0 C4 D:8ZX502 3.7 52.5 1.0 NH1 D:ARG92 3.8 58.7 1.0 OG D:SER244 3.9 52.8 1.0 N D:SER244 4.0 51.6 1.0 OG D:SER95 4.1 46.0 1.0 CB D:SER95 4.1 48.7 1.0 CA D:SER95 4.1 51.5 1.0 CA D:SER244 4.2 49.1 1.0 CB D:ARG243 4.3 54.9 1.0 O D:LEU240 4.3 50.5 1.0 OG D:SER247 4.3 57.7 1.0 C D:ARG243 4.4 54.4 1.0 CD D:ARG243 4.4 48.6 1.0 NE D:ARG92 4.4 61.0 1.0 CG D:ARG243 4.5 53.5 1.0 O D:ARG243 4.7 53.4 1.0 CB D:SER244 4.7 42.5 1.0 NH2 D:ARG243 4.8 58.5 1.0 N D:SER95 4.8 54.5 1.0

T.Coleman, T.Zhang, R.Qiao, W.Zhou, S.Beii. The Crystal Structure of CYP199A4 Binding with 4-N-Propyl Benzoic Acid To Be Published.