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

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic Acid, PDB code: 4egm 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)	41.57 / 2.91
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	106.864, 143.279, 172.513, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 24.9

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic 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 4-Ethylbenzoic Acid (pdb code 4egm). 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 4-Ethylbenzoic Acid, PDB code: 4egm:
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 4-Ethylbenzoic 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 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:33.2 occ:1.00 OH A:TYR177 2.7 34.7 1.0 NE2 A:GLN203 3.2 32.1 1.0 CG A:GLN203 3.5 29.9 1.0 CD A:ARG92 3.7 31.2 1.0 CZ A:TYR177 3.8 32.2 1.0 CD A:GLN203 3.9 31.3 1.0 CE1 A:TYR177 3.9 32.7 1.0 CD A:ARG243 4.0 22.4 1.0 NH2 A:ARG243 4.2 28.2 1.0 NH1 A:ARG92 4.2 23.5 1.0 CB A:GLN203 4.3 30.2 1.0 CB A:ARG92 4.3 31.0 1.0 O A:HOH624 4.3 31.3 1.0 CG A:ARG92 4.6 33.0 1.0 NE A:ARG243 4.6 25.2 1.0 CZ A:ARG243 4.7 27.4 1.0 CG A:ARG243 4.7 22.2 1.0 CA A:GLN203 4.8 30.8 1.0 CH2 A:TRP91 4.8 20.7 1.0 NE A:ARG92 4.8 27.8 1.0

Chlorine binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic 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 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:38.3 occ:1.00 OH B:TYR177 3.2 30.9 1.0 CG B:GLN203 3.3 34.4 1.0 NE2 B:GLN203 3.6 33.6 1.0 CD B:ARG92 3.8 25.6 1.0 CD B:GLN203 4.0 34.7 1.0 CE1 B:TYR177 4.1 31.4 1.0 CB B:GLN203 4.1 34.3 1.0 CZ B:TYR177 4.1 28.9 1.0 CD B:ARG243 4.2 26.8 1.0 CB B:ARG92 4.2 30.8 1.0 NH1 B:ARG92 4.3 25.0 1.0 NH2 B:ARG243 4.6 31.6 1.0 CH2 B:TRP91 4.6 25.6 1.0 CA B:GLN203 4.6 34.5 1.0 CG B:ARG92 4.6 29.6 1.0 CZ3 B:TRP91 4.7 24.3 1.0 NE B:ARG243 4.7 30.6 1.0 CZ B:ARG243 4.9 31.1 1.0 CG B:ARG243 4.9 25.7 1.0 NE B:ARG92 4.9 25.7 1.0

Chlorine binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic 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 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl503 b:53.7 occ:1.00 OH C:TYR177 2.9 37.8 1.0 CE1 C:TYR177 3.6 34.6 1.0 CG C:GLN203 3.7 33.4 1.0 CZ C:TYR177 3.7 36.2 1.0 CD C:ARG92 3.8 32.4 1.0 NE2 C:GLN203 3.9 34.5 1.0 O C:HOH633 4.1 22.2 1.0 CD C:ARG243 4.1 24.4 1.0 NH1 C:ARG92 4.2 30.9 1.0 CB C:GLN203 4.3 34.3 1.0 CB C:ARG92 4.4 35.7 1.0 CD C:GLN203 4.4 34.7 1.0 CA C:GLN203 4.5 34.6 1.0 NH2 C:ARG243 4.6 24.7 1.0 NE C:ARG243 4.7 24.2 1.0 CG C:ARG92 4.7 35.6 1.0 O C:HOH612 4.7 13.6 1.0 CH2 C:TRP91 4.7 32.9 1.0 CG C:ARG243 4.8 27.0 1.0 O C:GLN203 4.8 35.1 1.0 CZ C:ARG243 4.8 24.1 1.0 NE C:ARG92 4.9 31.9 1.0 CD1 C:TYR177 5.0 34.5 1.0

Chlorine binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 4-Ethylbenzoic 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 4-Ethylbenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl503 b:46.6 occ:1.00 OH D:TYR177 2.8 45.5 1.0 CG D:GLN203 3.5 42.2 1.0 CE1 D:TYR177 3.6 41.2 1.0 CZ D:TYR177 3.6 42.4 1.0 CD D:ARG92 3.8 36.6 1.0 CD D:ARG243 3.9 28.1 1.0 NH1 D:ARG92 4.0 37.2 1.0 NE2 D:GLN203 4.0 42.5 1.0 NH2 D:ARG243 4.2 26.5 1.0 CD D:GLN203 4.3 42.8 1.0 CB D:GLN203 4.3 43.0 1.0 CB D:ARG92 4.4 39.4 1.0 CA D:GLN203 4.5 43.1 1.0 NE D:ARG243 4.5 30.4 1.0 CZ D:ARG243 4.7 28.9 1.0 CG D:ARG92 4.7 39.2 1.0 CG D:ARG243 4.7 28.4 1.0 NE D:ARG92 4.8 36.4 1.0 CH2 D:TRP91 4.8 38.2 1.0 CZ D:ARG92 4.9 37.9 1.0 O D:GLN203 4.9 44.6 1.0 CD1 D:TYR177 5.0 40.5 1.0 CE2 D:TYR177 5.0 40.5 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