Chlorine in PDB 7onr: PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9)

All present enzymatic activity of PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9):
2.4.2.30;

The structure of PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9), PDB code: 7onr was solved by M.Schimpl, A.Balazs, D.Barratt, M.Bista, M.Chuba, S.L.Degorce, P.Difruscia, K.Embrey, A.Ghosh, S.Gill, A.Gunnarsson, S.Hande, P.Hemsley, G.Illuzzi, J.Lane, C.Larner, E.Leo, A.Madin, S.Martin, L.Mcwilliams, J.Orme, F.Pachl, M.Packer, A.Pike, A.D.Staniszewska, V.Talbot, E.Underwood, G.J.Varnes, A.Zhang, X.Zheng, J.W.Johannes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.33 / 2.05
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.25, 93.02, 164.65, 90, 90, 90
R / Rfree (%)	18.8 / 21.3

The binding sites of Chlorine atom in the PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9) (pdb code 7onr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9), PDB code: 7onr:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1101 b:32.1 occ:1.00 CL A:VKW1101 0.0 32.1 1.0 C18 A:VKW1101 1.7 25.7 1.0 C17 A:VKW1101 2.7 22.3 1.0 C19 A:VKW1101 2.7 24.9 1.0 N5 A:VKW1101 2.9 23.2 1.0 O A:HOH1408 3.3 32.7 1.0 OH A:TYR907 3.6 32.4 1.0 O A:HOH1235 3.6 29.1 1.0 CD2 A:TYR896 3.7 19.3 1.0 O A:HOH1419 3.7 43.8 1.0 CZ A:TYR907 3.9 32.4 1.0 O A:HOH1423 3.9 44.0 1.0 C16 A:VKW1101 4.0 22.9 1.0 C14 A:VKW1101 4.0 24.4 1.0 CG A:TYR896 4.0 19.1 1.0 CB A:TYR896 4.1 18.1 1.0 C12 A:VKW1101 4.3 23.0 1.0 CE1 A:TYR907 4.3 28.7 1.0 CE2 A:TYR896 4.3 20.3 1.0 CE2 A:TYR907 4.4 27.5 1.0 O A:HOH1251 4.5 40.8 1.0 C15 A:VKW1101 4.5 21.7 1.0 OE1 A:GLU988 4.7 40.0 1.0 O A:HOH1456 4.8 40.5 1.0 CD1 A:TYR896 4.9 20.6 1.0

Chlorine binding site 2 out of 2 in the PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of PARP1 Catalytic Domain in Complex with 8-Chloroquinazolinone-Based Inhibitor (Compound 9) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1101 b:39.9 occ:1.00 CL B:VKW1101 0.0 39.9 1.0 C18 B:VKW1101 1.7 34.2 1.0 C17 B:VKW1101 2.7 31.7 1.0 C19 B:VKW1101 2.7 32.6 1.0 N5 B:VKW1101 2.9 28.9 1.0 CD2 B:TYR896 3.5 25.4 1.0 OH B:TYR907 3.6 42.3 1.0 O B:HOH1347 3.7 56.8 1.0 O B:HOH1205 3.7 41.7 1.0 O B:HOH1344 3.8 44.1 1.0 CG B:TYR896 3.9 24.6 1.0 CZ B:TYR907 3.9 40.3 1.0 CB B:TYR896 3.9 23.9 1.0 C16 B:VKW1101 4.0 29.5 1.0 C14 B:VKW1101 4.0 30.5 1.0 C12 B:VKW1101 4.2 28.6 1.0 CE2 B:TYR896 4.3 26.3 1.0 CE1 B:TYR907 4.3 33.1 1.0 CE2 B:TYR907 4.5 33.0 1.0 O B:HOH1210 4.5 44.7 1.0 C15 B:VKW1101 4.5 26.7 1.0 O B:HOH1371 4.6 37.3 1.0 O B:HOH1314 4.7 45.3 1.0 OE1 B:GLU988 4.7 36.5 1.0 CD1 B:TYR896 4.8 26.1 1.0

J.W.Johannes, M.Schimpl, A.Balazs, D.Barratt, M.Bista, M.Chuba, S.L.Degorce, P.Difruscia, K.Embrey, A.Ghosh, S.Gill, A.Gunnarsson, S.Hande, P.Hemsley, G.Illuzzi, J.Lane, C.Larner, E.Leo, A.Madin, S.Martin, L.Mcwilliams, J.Orme, F.Pachl, M.Packer, A.Pike, A.D.Staniszewska, V.Talbot, E.Underwood, G.J.Varnes, A.Zhang, X.Zheng, J.W.Johannes. N/A N/A.
ISSN: ISSN 0022-2623