Chlorine in PDB 4l6s: Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor

All present enzymatic activity of Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor:
2.4.2.30;

The structure of Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor, PDB code: 4l6s was solved by D.R.Dougan, C.D.Mol, J.D.Lawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.525, 93.045, 165.193, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 23.4

The binding sites of Chlorine atom in the Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor (pdb code 4l6s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor, PDB code: 4l6s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1100 b:39.6 occ:1.00 CL A:1WQ1100 0.0 39.6 1.0 C19 A:1WQ1100 1.7 31.5 1.0 C21 A:1WQ1100 2.7 31.1 1.0 C18 A:1WQ1100 2.7 31.3 1.0 CD1 A:LEU769 3.6 29.4 1.0 CZ A:ARG878 3.6 29.0 1.0 NE A:ARG878 3.6 29.2 1.0 CB A:ARG878 3.7 21.0 1.0 NH1 A:ARG878 3.8 22.5 1.0 CD A:ARG878 3.9 25.1 1.0 C22 A:1WQ1100 4.0 30.9 1.0 C17 A:1WQ1100 4.0 31.7 1.0 O A:HOH1323 4.0 49.7 1.0 O A:ILE879 4.0 30.9 1.0 NH2 A:ARG878 4.1 29.9 1.0 CB A:LEU769 4.2 25.1 1.0 CG A:ARG878 4.4 23.0 1.0 C16 A:1WQ1100 4.5 29.0 1.0 CG A:LEU769 4.5 30.2 1.0 C A:ILE879 4.6 30.2 1.0 CA A:ALA880 4.8 28.5 1.0 C A:ARG878 4.9 25.9 1.0 CA A:ARG878 4.9 22.6 1.0 CD A:PRO881 5.0 23.9 1.0

Chlorine binding site 2 out of 2 in the Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Parp Complexed with Benzo[1,4]Oxazin-3-One Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1100 b:35.5 occ:1.00 CL B:1WQ1100 0.0 35.5 1.0 C19 B:1WQ1100 1.8 23.4 1.0 C21 B:1WQ1100 2.7 24.1 1.0 C18 B:1WQ1100 2.8 26.0 1.0 O B:HOH1283 3.3 43.8 1.0 CZ B:ARG878 3.6 39.2 1.0 NE B:ARG878 3.6 35.4 1.0 CB B:ARG878 3.6 31.5 1.0 CD1 B:LEU769 3.8 33.4 1.0 NH1 B:ARG878 3.8 28.4 1.0 O B:ILE879 3.9 32.7 1.0 CD B:ARG878 3.9 32.0 1.0 C22 B:1WQ1100 4.0 22.8 1.0 NH2 B:ARG878 4.0 28.4 1.0 C17 B:1WQ1100 4.0 26.8 1.0 CG B:ARG878 4.3 29.3 1.0 CB B:LEU769 4.5 25.7 1.0 C16 B:1WQ1100 4.6 23.6 1.0 CD B:PRO881 4.6 26.3 1.0 C B:ILE879 4.6 25.6 1.0 CG B:LEU769 4.8 32.8 1.0 CA B:ARG878 4.8 26.2 1.0 C B:ARG878 4.9 28.2 1.0 CA B:ALA880 4.9 23.1 1.0 O B:HOH1245 5.0 28.0 1.0

A.R.Gangloff, J.Brown, R.De Jong, D.R.Dougan, C.E.Grimshaw, M.Hixon, A.Jennings, R.Kamran, A.Kiryanov, S.O'connell, E.Taylor, P.Vu. Discovery of Novel Benzo[B][1,4]Oxazin-3(4H)-Ones As Poly(Adp-Ribose)Polymerase Inhibitors Bioorg.Med.Chem.Lett. V. 23 4501 2013.
ISSN: ISSN 0960-894X
PubMed: 23850199
DOI: 10.1016/J.BMCL.2013.06.055