Chlorine in PDB 4do1: The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1 was solved by W.Zhou, S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, Z.Rao, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.67 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	107.021, 143.479, 172.768, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 18.9

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 also contains other interesting chemical elements:

Iron

(Fe)

4 atoms

The binding sites of Chlorine atom in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 (pdb code 4do1). 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 Structures of 4-Methoxybenzoate Bound CYP199A4, PDB code: 4do1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl505 b:19.6 occ:1.00 OH A:TYR177 3.1 22.0 1.0 O A:HOH679 3.1 20.7 1.0 O A:HOH1129 3.1 25.9 1.0 NE2 A:GLN203 3.3 17.6 1.0 CD A:ARG92 3.7 17.4 1.0 CG A:GLN203 3.7 17.5 1.0 CE1 A:TYR177 3.7 18.4 1.0 CZ A:TYR177 3.9 18.5 1.0 CD A:ARG243 4.0 14.3 1.0 CD A:GLN203 4.0 21.1 1.0 NH1 A:ARG92 4.1 16.9 1.0 CB A:GLN203 4.2 16.6 1.0 O A:HOH1131 4.2 17.0 1.0 CB A:ARG92 4.2 13.5 1.0 NH2 A:ARG243 4.3 14.3 1.0 CG A:ARG92 4.6 14.5 1.0 NE A:ARG243 4.6 14.0 1.0 CG A:ARG243 4.7 15.2 1.0 CA A:GLN203 4.7 16.8 1.0 CH2 A:TRP91 4.7 16.2 1.0 O A:HOH1132 4.8 19.7 1.0 NE A:ARG92 4.8 16.8 1.0 CZ A:ARG243 4.8 13.6 1.0 CZ A:ARG92 4.9 17.3 1.0 O A:HOH1130 4.9 25.9 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl506 b:20.1 occ:1.00 O B:HOH709 3.1 18.8 1.0 OH B:TYR177 3.1 18.6 1.0 O B:HOH620 3.1 23.9 1.0 NE2 B:GLN203 3.3 18.8 1.0 CG B:GLN203 3.7 16.6 1.0 CD B:ARG92 3.7 16.2 1.0 CE1 B:TYR177 3.8 19.8 1.0 CZ B:TYR177 3.9 18.6 1.0 CD B:GLN203 4.0 20.9 1.0 CD B:ARG243 4.0 13.7 1.0 NH1 B:ARG92 4.0 18.3 1.0 CB B:GLN203 4.2 14.4 1.0 CB B:ARG92 4.3 14.8 1.0 O B:HOH705 4.3 16.0 1.0 NH2 B:ARG243 4.4 11.3 1.0 CH2 B:TRP91 4.6 21.4 1.0 CG B:ARG92 4.6 14.9 1.0 CA B:GLN203 4.7 15.0 1.0 NE B:ARG243 4.7 12.0 1.0 CG B:ARG243 4.7 13.4 1.0 O B:HOH666 4.7 17.3 1.0 CZ3 B:TRP91 4.8 17.6 1.0 NE B:ARG92 4.8 14.6 1.0 O B:HOH1130 4.9 30.0 1.0 CZ B:ARG243 4.9 9.4 1.0 CZ B:ARG92 4.9 17.6 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl505 b:23.3 occ:1.00 OH C:TYR177 3.0 25.7 1.0 O C:HOH1029 3.1 27.6 1.0 O C:HOH1106 3.2 21.5 1.0 NE2 C:GLN203 3.4 25.3 1.0 CD C:ARG92 3.6 16.7 1.0 CE1 C:TYR177 3.7 18.5 1.0 CZ C:TYR177 3.9 21.3 1.0 CG C:GLN203 3.9 22.6 1.0 CD C:ARG243 4.0 18.1 1.0 O C:HOH1016 4.1 19.8 1.0 CD C:GLN203 4.1 26.4 1.0 CB C:ARG92 4.2 16.6 1.0 CB C:GLN203 4.2 20.7 1.0 NH1 C:ARG92 4.2 18.1 1.0 NH2 C:ARG243 4.3 16.7 1.0 CG C:ARG92 4.5 16.2 1.0 NE C:ARG243 4.6 16.9 1.0 O C:HOH1107 4.7 19.0 1.0 CA C:GLN203 4.7 20.6 1.0 CG C:ARG243 4.7 14.4 1.0 NE C:ARG92 4.7 17.6 1.0 CH2 C:TRP91 4.8 18.5 1.0 CZ C:ARG243 4.8 17.8 1.0 CZ3 C:TRP91 4.9 19.3 1.0 CZ C:ARG92 5.0 17.6 1.0 O C:HOH1039 5.0 37.4 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl505 b:27.2 occ:1.00 OH D:TYR177 3.0 27.8 1.0 O D:HOH1090 3.1 27.6 1.0 O D:HOH700 3.2 24.5 1.0 NE2 D:GLN203 3.3 28.7 1.0 CD D:ARG92 3.6 22.6 1.0 CE1 D:TYR177 3.7 23.4 1.0 CG D:GLN203 3.8 26.7 1.0 CZ D:TYR177 3.8 22.8 1.0 CD D:ARG243 4.0 17.7 1.0 CD D:GLN203 4.0 28.9 1.0 CB D:ARG92 4.1 21.0 1.0 O D:HOH1108 4.2 21.4 1.0 CB D:GLN203 4.3 25.6 1.0 NH1 D:ARG243 4.3 17.9 1.0 NH1 D:ARG92 4.4 22.1 1.0 CG D:ARG92 4.5 20.6 1.0 O D:HOH660 4.6 22.8 1.0 NE D:ARG243 4.6 19.2 1.0 CA D:GLN203 4.7 24.8 1.0 CG D:ARG243 4.7 16.9 1.0 CZ D:ARG243 4.7 16.0 1.0 NE D:ARG92 4.8 19.6 1.0 CH2 D:TRP91 4.8 23.3 1.0 O D:HOH983 4.9 37.5 1.0 O D:HOH805 5.0 38.9 1.0

S.G.Bell, W.Yang, A.B.H.Tan, R.Zhou, E.O.D.Johnson, A.Zhang, W.Zhou, Z.Rao, L.-L.Wong. The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 and CYP199A4: Structural Changes on Substrate Binding and the Identification of An Anion Binding Site Dalton Trans V. 41 8703 2012.
ISSN: ISSN 1477-9226
PubMed: 22695988
DOI: 10.1039/C2DT30783A