Fluorine in PDB 7kk4: Structure of the Catalytic Domain of PARP1 in Complex with Olaparib

All present enzymatic activity of Structure of the Catalytic Domain of PARP1 in Complex with Olaparib:
2.4.2.30;

The structure of Structure of the Catalytic Domain of PARP1 in Complex with Olaparib, PDB code: 7kk4 was solved by K.S.Gajiwala, K.Ryan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.89 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	172.76, 44.53, 111.93, 90, 127.42, 90
R / Rfree (%)	21.7 / 26.6

The binding sites of Fluorine atom in the Structure of the Catalytic Domain of PARP1 in Complex with Olaparib (pdb code 7kk4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of the Catalytic Domain of PARP1 in Complex with Olaparib, PDB code: 7kk4:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of the Catalytic Domain of PARP1 in Complex with Olaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Catalytic Domain of PARP1 in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F9001 b:35.7 occ:1.00 FAA A:09L9001 0.0 35.7 1.0 CAU A:09L9001 1.4 32.3 1.0 CAX A:09L9001 2.3 32.6 1.0 CAR A:09L9001 2.4 33.9 1.0 CAQ A:09L9001 2.9 35.8 1.0 CE1 A:TYR896 3.0 30.3 1.0 NAF A:09L9001 3.2 36.9 1.0 CD1 A:TYR896 3.2 29.6 1.0 CAP A:09L9001 3.3 35.0 1.0 CD2 A:TYR889 3.3 26.0 1.0 CAW A:09L9001 3.6 31.3 1.0 CAS A:09L9001 3.6 32.8 1.0 OAC A:09L9001 3.6 33.1 1.0 O A:GLY894 3.7 35.2 1.0 CAN A:09L9001 3.7 36.4 1.0 CZ A:TYR896 3.8 32.6 1.0 CE2 A:TYR889 3.8 26.7 1.0 CG A:TYR889 3.9 26.1 1.0 O A:HOH9102 4.0 45.6 1.0 CG A:TYR896 4.1 27.9 1.0 CAT A:09L9001 4.1 30.9 1.0 CB A:TYR889 4.2 26.9 1.0 OH A:TYR896 4.3 32.5 1.0 CAO A:09L9001 4.3 34.6 1.0 O A:GLY892 4.5 36.9 1.0 CE2 A:TYR896 4.5 27.2 1.0 CAM A:09L9001 4.6 34.5 1.0 CD2 A:TYR896 4.6 27.6 1.0 C A:GLY894 4.6 37.8 1.0 CZ A:TYR889 4.7 33.4 1.0 CD1 A:TYR889 4.7 27.2 1.0 NAE A:09L9001 4.8 36.7 1.0 CB A:TYR896 4.9 29.5 1.0 N A:GLY894 4.9 36.2 1.0

Fluorine binding site 2 out of 2 in the Structure of the Catalytic Domain of PARP1 in Complex with Olaparib


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Catalytic Domain of PARP1 in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F9001 b:34.4 occ:1.00 FAA B:09L9001 0.0 34.4 1.0 CAU B:09L9001 1.4 33.9 1.0 CAX B:09L9001 2.3 32.2 1.0 CAR B:09L9001 2.4 37.0 1.0 CAQ B:09L9001 2.9 38.5 1.0 CE1 B:TYR896 3.1 27.0 1.0 NAF B:09L9001 3.2 36.8 1.0 CD1 B:TYR896 3.2 29.6 1.0 CAP B:09L9001 3.3 34.7 1.0 CD2 B:TYR889 3.3 29.4 1.0 CAW B:09L9001 3.6 33.9 1.0 CAS B:09L9001 3.6 37.0 1.0 CAN B:09L9001 3.7 35.1 1.0 OAC B:09L9001 3.7 39.6 1.0 O B:GLY894 3.7 34.4 1.0 O B:HOH9129 3.8 39.2 1.0 CE2 B:TYR889 3.8 29.6 1.0 CZ B:TYR896 3.9 32.4 1.0 CG B:TYR889 3.9 29.5 1.0 CAT B:09L9001 4.1 36.5 1.0 CG B:TYR896 4.1 28.8 1.0 CB B:TYR889 4.3 28.5 1.0 CAO B:09L9001 4.3 37.7 1.0 OH B:TYR896 4.4 29.9 1.0 O B:GLY892 4.5 32.0 1.0 CAM B:09L9001 4.5 38.5 1.0 CE2 B:TYR896 4.6 29.4 1.0 CD2 B:TYR896 4.7 29.1 1.0 C B:GLY894 4.7 33.3 1.0 NAE B:09L9001 4.7 38.3 1.0 CZ B:TYR889 4.8 38.0 1.0 CD1 B:TYR889 4.9 31.3 1.0 CB B:TYR896 4.9 29.0 1.0 O B:HOH9133 5.0 33.7 1.0

K.Ryan, B.Bolanos, M.Smith, P.Palde, P.D.Cuenca, T.L.Vanarsdale, S.Niessen, L.Zhang, D.Behenna, M.A.Ornelas, K.T.Tran, S.Kaiser, L.Lum, A.Stewart, K.S.Gajiwala. Dissecting the Molecular Determinants of Clinical PARP1 Inhibitor Selectivity For TANKYRASE1. J.Biol.Chem. 2020.
ISSN: ESSN 1083-351X
PubMed: 33361107
DOI: 10.1074/JBC.RA120.016573