Fluorine in PDB 7aad: Crystal Structure of the Catalytic Domain of Human PARP1 in Complex with Olaparib

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

The structure of Crystal Structure of the Catalytic Domain of Human PARP1 in Complex with Olaparib, PDB code: 7aad was solved by M.Schimpl, T.E.H.Ogden, J.-C.Yang, L.E.Easton, E.Underwood, P.B.Rawlins, J.W.Johannes, K.J.Embrey, D.Neuhaus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	81.07 / 2.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	47.981, 91.555, 162.133, 90, 90, 90
R / Rfree (%)	22.3 / 25.4

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

Fluorine binding site 1 out of 2 in the Crystal Structure of the Catalytic Domain of Human 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 Crystal Structure of the Catalytic Domain of Human PARP1 in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ A:F1101 b:26.6 occ:1.00 FAA A:09L1101 0.0 26.6 1.0 CAU A:09L1101 1.4 26.1 1.0 CAX A:09L1101 2.3 25.8 1.0 CAR A:09L1101 2.4 25.2 1.0 CAQ A:09L1101 2.9 24.9 1.0 CAP A:09L1101 3.0 27.8 1.0 NAF A:09L1101 3.1 26.5 1.0 O A:HOH1244 3.1 15.9 1.0 CE1 A:TYR896 3.2 21.0 1.0 CD1 A:TYR896 3.3 19.8 1.0 O A:GLY894 3.3 24.0 1.0 CD2 A:TYR889 3.4 23.9 1.0 CAW A:09L1101 3.6 24.5 1.0 CAS A:09L1101 3.6 24.7 1.0 CE2 A:TYR889 3.8 24.8 1.0 OAC A:09L1101 3.8 23.4 1.0 CZ A:TYR896 4.0 25.8 1.0 CAT A:09L1101 4.1 23.8 1.0 CG A:TYR896 4.2 17.9 1.0 CAO A:09L1101 4.3 26.4 1.0 C A:GLY894 4.4 24.0 1.0 CAN A:09L1101 4.5 27.7 1.0 CG A:TYR889 4.5 23.0 1.0 N A:GLY894 4.5 22.0 1.0 O A:GLY892 4.6 21.5 1.0 OH A:TYR896 4.6 24.3 1.0 CE2 A:TYR896 4.8 19.1 1.0 CD2 A:TYR896 4.8 18.5 1.0 CB A:TYR889 4.9 21.6 1.0 CB A:TYR896 5.0 16.4 1.0 O A:HOH1260 5.0 18.2 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Catalytic Domain of Human 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 Crystal Structure of the Catalytic Domain of Human PARP1 in Complex with Olaparib within 5.0Å range: probe atom residue distance (Å) B Occ B:F1101 b:25.8 occ:1.00 FAA B:09L1101 0.0 25.8 1.0 CAU B:09L1101 1.4 24.9 1.0 CAX B:09L1101 2.3 25.1 1.0 CAR B:09L1101 2.4 25.1 1.0 CAQ B:09L1101 2.9 24.5 1.0 O B:HOH1226 3.1 19.6 1.0 CAP B:09L1101 3.1 28.7 1.0 NAF B:09L1101 3.2 27.6 1.0 CE1 B:TYR896 3.2 26.5 1.0 O B:GLY894 3.3 21.4 1.0 CD1 B:TYR896 3.3 25.5 1.0 CD1 B:TYR889 3.5 32.1 1.0 CAW B:09L1101 3.6 26.0 1.0 CAS B:09L1101 3.6 25.9 1.0 OAC B:09L1101 3.8 21.9 1.0 CE1 B:TYR889 3.9 32.3 1.0 CZ B:TYR896 4.0 31.8 1.0 CAT B:09L1101 4.1 26.7 1.0 CG B:TYR896 4.2 23.4 1.0 C B:GLY894 4.4 22.8 1.0 CAO B:09L1101 4.4 28.8 1.0 N B:GLY894 4.5 20.9 1.0 CG B:TYR889 4.5 29.9 1.0 CAN B:09L1101 4.6 30.4 1.0 O B:GLY892 4.6 21.7 1.0 OH B:TYR896 4.6 31.6 1.0 CE2 B:TYR896 4.8 25.1 1.0 CD2 B:TYR896 4.8 24.2 1.0 CB B:TYR889 4.9 28.1 1.0 CB B:TYR896 5.0 21.9 1.0

D.Neuhaus, M.Schimpl, T.E.H.Ogden, J.-C.Yang, L.E.Easton, E.Underwood, P.B.Rawlins, J.W.Johannes, K.J.Embrey, D.Neuhaus. N/A N/A.