Chlorine in PDB 4dnj: The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2, PDB code: 4dnj 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)	29.07 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	53.917, 73.884, 96.876, 90.00, 90.00, 90.00
R / Rfree (%)	15.8 / 20.5

The structure of The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2 (pdb code 4dnj). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2, PDB code: 4dnj:

Chlorine binding site 1 out of 1 in the The Crystal Structures of 4-Methoxybenzoate Bound CYP199A2


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 CYP199A2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:26.8 occ:1.00 OH A:TYR180 2.6 17.3 1.0 O A:HOH778 2.7 19.7 1.0 NE2 A:GLN206 2.9 17.4 1.0 CE1 A:TYR180 3.5 14.7 1.0 CZ A:TYR180 3.5 12.0 1.0 O A:HOH877 3.7 22.8 1.0 CD A:ARG94 3.8 8.9 1.0 CD A:GLN206 3.9 21.6 1.0 CG A:GLN206 4.0 15.5 1.0 O A:HOH826 4.0 18.4 1.0 CB A:ARG94 4.1 11.2 1.0 O A:HOH802 4.1 24.6 1.0 CB A:GLN206 4.2 12.2 1.0 CD A:ARG246 4.2 7.8 1.0 O A:HOH743 4.4 28.5 1.0 NH1 A:ARG246 4.5 10.6 1.0 CG A:ARG94 4.5 8.8 1.0 O A:HOH1110 4.6 18.9 1.0 NH1 A:ARG94 4.6 13.5 1.0 CH2 A:TRP93 4.6 14.7 1.0 CA A:GLN206 4.7 11.6 1.0 CZ3 A:TRP93 4.7 15.5 1.0 CD1 A:TYR180 4.8 10.3 1.0 CE2 A:TYR180 4.8 11.9 1.0 CG A:ARG246 4.9 8.3 1.0 NE A:ARG246 4.9 10.4 1.0 O A:GLN206 4.9 13.4 1.0 CZ A:ARG246 5.0 11.2 1.0 NE A:ARG94 5.0 13.0 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