Chlorine in PDB 4egp: The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid, PDB code: 4egp 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)	48.94 / 3.00
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	143.545, 172.210, 106.258, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 28.7

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid (pdb code 4egp). 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 X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic Acid, PDB code: 4egp:

Chlorine binding site 1 out of 1 in the The X-Ray Crystal Structure of CYP199A4 in Complex with 2-Naphthoic 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 2-Naphthoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:71.7 occ:1.00 OH A:TYR177 3.2 43.9 1.0 OE1 A:GLN203 3.3 44.7 1.0 CD A:ARG92 3.5 60.7 1.0 NH2 A:ARG243 3.7 54.5 1.0 NH1 A:ARG92 3.7 65.0 1.0 CE1 A:TYR177 4.0 41.7 1.0 CZ A:TYR177 4.0 43.9 1.0 CD A:ARG243 4.0 46.8 1.0 CD A:GLN203 4.2 44.8 1.0 CG A:GLN203 4.4 43.0 1.0 CB A:ARG92 4.4 56.2 1.0 NE A:ARG92 4.5 63.4 1.0 CB A:GLN203 4.5 42.6 1.0 CZ A:ARG243 4.5 52.7 1.0 CG A:ARG92 4.5 58.0 1.0 CH2 A:TRP91 4.6 50.0 1.0 CZ A:ARG92 4.6 65.2 1.0 NE A:ARG243 4.7 51.0 1.0 CG A:ARG243 4.8 45.2 1.0 OD1 A:ASN207 4.8 64.4 1.0 CZ3 A:TRP91 4.9 50.2 1.0 ND2 A:ASN207 5.0 64.3 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