Chlorine in PDB 4ego: The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid, PDB code: 4ego 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)	39.00 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.862, 143.674, 172.881, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.4

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic 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 Indole-6- Carboxylic Acid (pdb code 4ego). 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 Indole-6- Carboxylic Acid, PDB code: 4ego:
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 Indole-6- Carboxylic 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 Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl509 b:17.6 occ:1.00 O A:HOH926 3.0 23.6 1.0 OH A:TYR177 3.1 17.5 1.0 O A:HOH665 3.1 18.4 1.0 NE2 A:GLN203 3.3 18.3 1.0 CD A:ARG92 3.6 16.2 1.0 NH1 A:ARG92 3.7 19.8 1.0 CG A:GLN203 3.7 16.3 1.0 CE1 A:TYR177 3.8 15.2 1.0 CZ A:TYR177 3.9 17.2 1.0 CD A:ARG243 3.9 13.4 1.0 CD A:GLN203 4.0 20.5 1.0 CB A:GLN203 4.2 15.1 1.0 O A:HOH761 4.4 16.4 1.0 NH2 A:ARG243 4.4 12.1 1.0 CB A:ARG92 4.4 14.4 1.0 CH2 A:TRP91 4.5 17.8 1.0 CG A:ARG243 4.6 11.9 1.0 CG A:ARG92 4.7 12.8 1.0 NE A:ARG243 4.7 13.9 1.0 NE A:ARG92 4.7 13.4 1.0 CA A:GLN203 4.7 16.2 1.0 CZ A:ARG92 4.7 13.9 1.0 O A:HOH641 4.7 17.6 1.0 CZ3 A:TRP91 4.7 16.9 1.0 CZ A:ARG243 4.8 15.0 1.0 O A:HOH756 4.9 31.5 1.0

Chlorine binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic 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 Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:18.6 occ:1.00 OH B:TYR177 3.0 20.7 1.0 O B:HOH657 3.2 19.5 1.0 O B:HOH764 3.3 27.5 1.0 NE2 B:GLN203 3.3 18.0 1.0 CE1 B:TYR177 3.7 18.3 1.0 CD B:ARG92 3.7 17.7 1.0 NH1 B:ARG92 3.8 17.5 1.0 CG B:GLN203 3.8 16.9 1.0 CZ B:TYR177 3.8 19.4 1.0 CD B:ARG243 3.9 12.6 1.0 CD B:GLN203 4.0 21.1 1.0 NH2 B:ARG243 4.3 15.3 1.0 O B:HOH633 4.3 18.2 1.0 CB B:GLN203 4.4 14.1 1.0 CB B:ARG92 4.4 15.1 1.0 NE B:ARG243 4.6 13.5 1.0 NE B:ARG92 4.7 14.3 1.0 CG B:ARG243 4.7 15.6 1.0 CH2 B:TRP91 4.7 18.7 1.0 CZ B:ARG92 4.7 13.2 1.0 CG B:ARG92 4.7 17.2 1.0 CZ B:ARG243 4.7 15.3 1.0 O B:HOH683 4.7 17.9 1.0 CA B:GLN203 4.8 16.0 1.0 CD1 B:TYR177 5.0 14.2 1.0

Chlorine binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic 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 Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl508 b:28.0 occ:1.00 OH C:TYR177 3.1 21.2 1.0 O C:HOH842 3.1 29.7 1.0 NE2 C:GLN203 3.2 26.8 1.0 CD C:ARG92 3.6 18.6 1.0 CE1 C:TYR177 3.7 19.8 1.0 CZ C:TYR177 3.9 19.9 1.0 CG C:GLN203 3.9 24.1 1.0 NH1 C:ARG92 3.9 22.7 1.0 CD C:ARG243 4.0 17.2 1.0 CD C:GLN203 4.1 27.6 1.0 CB C:GLN203 4.2 23.2 1.0 O C:HOH745 4.2 22.6 1.0 NH2 C:ARG243 4.3 18.2 1.0 CB C:ARG92 4.3 20.1 1.0 CG C:ARG92 4.6 22.6 1.0 NE C:ARG92 4.6 20.0 1.0 CA C:GLN203 4.6 21.7 1.0 O C:HOH664 4.6 26.9 1.0 NE C:ARG243 4.7 20.7 1.0 CZ C:ARG92 4.7 19.4 1.0 CZ C:ARG243 4.8 16.7 1.0 CG C:ARG243 4.8 17.3 1.0 CH2 C:TRP91 4.8 20.6 1.0

Chlorine binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic 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 Indole-6- Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl507 b:32.2 occ:1.00 OH D:TYR177 3.0 31.1 1.0 O D:HOH733 3.2 27.4 1.0 NE2 D:GLN203 3.2 35.7 1.0 O D:HOH806 3.6 34.1 1.0 CD D:ARG92 3.6 22.9 1.0 CE1 D:TYR177 3.7 26.2 1.0 CZ D:TYR177 3.8 28.9 1.0 NH1 D:ARG92 3.9 24.2 1.0 CG D:GLN203 4.0 30.2 1.0 CD D:ARG243 4.0 22.4 1.0 CD D:GLN203 4.1 34.8 1.0 O D:HOH714 4.3 27.0 1.0 NH2 D:ARG243 4.3 22.3 1.0 CB D:ARG92 4.3 23.6 1.0 CB D:GLN203 4.3 28.7 1.0 NE D:ARG243 4.6 20.3 1.0 CG D:ARG92 4.6 22.4 1.0 NE D:ARG92 4.6 24.3 1.0 CG D:ARG243 4.7 21.8 1.0 CZ D:ARG243 4.7 22.0 1.0 CA D:GLN203 4.7 29.0 1.0 CH2 D:TRP91 4.7 26.9 1.0 O D:HOH724 4.8 33.1 1.0 CZ D:ARG92 4.8 26.9 1.0 O D:HOH810 4.9 35.6 1.0 CD1 D:TYR177 5.0 23.7 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