Chlorine in PDB 4egn: The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid, PDB code: 4egn was solved by W.Zhou, S.G.Bell, W.Yang, R.M.Zhou, A.B.H.Tan, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.44 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.534, 143.444, 172.820, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.7

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid (pdb code 4egn). 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 X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid, PDB code: 4egn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:22.1 occ:1.00 OH A:TYR177 3.0 20.0 1.0 O A:HOH924 3.1 20.8 1.0 O A:HOH654 3.1 18.1 1.0 NE2 A:GLN203 3.3 21.8 1.0 CD A:ARG92 3.7 13.8 1.0 CE1 A:TYR177 3.7 16.8 1.0 CG A:GLN203 3.7 17.8 1.0 CZ A:TYR177 3.8 19.9 1.0 CD A:ARG243 4.0 17.9 1.0 CD A:GLN203 4.0 22.2 1.0 NH1 A:ARG92 4.1 16.8 1.0 CB A:GLN203 4.1 17.1 1.0 CB A:ARG92 4.3 17.3 1.0 NH2 A:ARG243 4.4 13.5 1.0 O A:HOH774 4.4 22.1 1.0 CG A:ARG92 4.6 16.4 1.0 CG A:ARG243 4.7 16.4 1.0 NE A:ARG243 4.7 16.5 1.0 CA A:GLN203 4.7 15.7 1.0 O A:HOH925 4.7 29.6 1.0 O A:HOH645 4.7 15.9 1.0 CH2 A:TRP91 4.7 16.2 1.0 NE A:ARG92 4.8 11.6 1.0 CZ A:ARG243 4.8 13.3 1.0

Chlorine binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:21.2 occ:1.00 OH B:TYR177 3.1 20.8 1.0 O B:HOH698 3.1 19.8 1.0 O B:HOH751 3.2 25.8 1.0 NE2 B:GLN203 3.3 19.8 1.0 CD B:ARG92 3.6 18.0 1.0 CE1 B:TYR177 3.7 15.4 1.0 CG B:GLN203 3.8 19.7 1.0 CZ B:TYR177 3.9 16.4 1.0 CD B:ARG243 3.9 13.6 1.0 CD B:GLN203 4.1 21.3 1.0 NH1 B:ARG92 4.1 18.4 1.0 NH2 B:ARG243 4.2 13.5 1.0 O B:HOH603 4.2 19.3 1.0 CB B:ARG92 4.3 16.5 1.0 CB B:GLN203 4.3 16.3 1.0 NE B:ARG243 4.5 15.9 1.0 CG B:ARG92 4.6 16.6 1.0 CZ B:ARG243 4.7 12.4 1.0 NE B:ARG92 4.7 17.7 1.0 CG B:ARG243 4.7 14.8 1.0 O B:HOH940 4.8 17.3 1.0 CZ B:ARG92 4.9 17.7 1.0 CA B:GLN203 4.9 18.2 1.0 CH2 B:TRP91 4.9 15.7 1.0 O B:HOH781 5.0 34.2 1.0

Chlorine binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl507 b:27.9 occ:1.00 OH C:TYR177 3.0 27.7 1.0 O C:HOH796 3.1 25.4 1.0 NE2 C:GLN203 3.2 27.4 1.0 CD C:ARG92 3.6 22.5 1.0 CE1 C:TYR177 3.8 21.6 1.0 CG C:GLN203 3.9 21.3 1.0 CZ C:TYR177 3.9 25.3 1.0 CD C:ARG243 3.9 18.3 1.0 CD C:GLN203 4.0 25.8 1.0 NH1 C:ARG92 4.1 24.0 1.0 O C:HOH619 4.2 23.8 1.0 CB C:ARG92 4.2 22.3 1.0 CB C:GLN203 4.2 22.2 1.0 NH2 C:ARG243 4.3 21.2 1.0 CG C:ARG92 4.5 22.2 1.0 NE C:ARG243 4.6 19.7 1.0 NE C:ARG92 4.7 22.9 1.0 CG C:ARG243 4.7 17.2 1.0 O C:HOH937 4.7 21.9 1.0 CZ C:ARG243 4.8 21.1 1.0 CA C:GLN203 4.8 21.1 1.0 CH2 C:TRP91 4.9 20.6 1.0 CZ C:ARG92 4.9 24.3 1.0

Chlorine binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The X-Ray Crystal Structure of CYP199A4 in Complex with Veratric Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:36.3 occ:1.00 OH D:TYR177 2.9 34.8 1.0 NE2 D:GLN203 3.2 34.0 1.0 O D:HOH728 3.2 31.6 1.0 O D:HOH760 3.2 37.3 1.0 CD D:ARG92 3.5 22.3 1.0 CE1 D:TYR177 3.8 29.9 1.0 CZ D:TYR177 3.8 31.0 1.0 CG D:GLN203 3.9 31.3 1.0 CD D:GLN203 4.0 37.7 1.0 CD D:ARG243 4.1 23.7 1.0 CB D:ARG92 4.1 26.6 1.0 O D:HOH647 4.2 26.7 1.0 NH2 D:ARG243 4.3 20.8 1.0 NH1 D:ARG92 4.3 24.3 1.0 CB D:GLN203 4.4 31.8 1.0 CG D:ARG92 4.5 26.4 1.0 O D:HOH673 4.6 28.1 1.0 NE D:ARG243 4.7 23.0 1.0 NE D:ARG92 4.7 28.0 1.0 O D:HOH770 4.7 42.2 1.0 CA D:GLN203 4.7 30.9 1.0 CZ D:ARG243 4.7 23.6 1.0 CG D:ARG243 4.8 23.9 1.0 CH2 D:TRP91 4.9 25.6 1.0

S.G.Bell, R.M.Zhou, W.Yang, A.B.H.Tan, A.S.Gentleman, L.-L.Wong, W.Zhou. Investigation of the Substrate Range of CYP199A4: Modification of the Partition Between Hydroxylation and Desaturation Activities By Substrate and Protein Engineering Chemistry V. 18 16677 2012.
ISSN: ISSN 0947-6539
PubMed: 23135838
DOI: 10.1002/CHEM.201202776