Fluorine in PDB 8gcc: T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1

The binding sites of Fluorine atom in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 (pdb code 8gcc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1, PDB code: 8gcc:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F101 b:50.5 occ:1.00 F C:YWX101 0.0 50.5 1.0 C15 C:YWX101 1.3 32.4 1.0 F1 C:YWX101 2.1 41.7 1.0 F2 C:YWX101 2.1 36.0 1.0 C10 C:YWX101 2.4 13.0 1.0 HH12 B:ARG460 2.5 40.3 1.0 NH1 B:ARG460 2.5 39.4 1.0 HH11 B:ARG460 2.6 40.9 1.0 C9 C:YWX101 2.9 18.3 1.0 C8 C:YWX101 3.0 28.4 1.0 CZ B:ARG460 3.2 43.3 1.0 HG3 B:ARG460 3.2 40.4 1.0 C16 C:YWX101 3.5 36.0 1.0 C11 C:YWX101 3.5 19.9 1.0 N3 C:DA12 3.5 28.6 1.0 C7 C:YWX101 3.5 32.6 1.0 HH22 B:ARG460 3.7 41.1 1.0 H2 C:DA12 3.7 38.0 1.0 NH2 B:ARG460 3.7 44.8 1.0 C2 C:DA12 3.8 30.4 1.0 NE B:ARG460 3.9 43.5 1.0 O4' C:DA12 3.9 38.8 1.0 O B:ARG460 4.0 47.5 1.0 HD2 B:ARG460 4.0 40.6 1.0 CG B:ARG460 4.1 41.0 1.0 C4 C:DA12 4.1 30.4 1.0 CD B:ARG460 4.2 39.1 1.0 C14 C:YWX101 4.3 25.9 1.0 C17 C:YWX101 4.3 37.4 1.0 N5 C:YWX101 4.3 29.9 1.0 HH21 B:ARG460 4.4 41.6 1.0 HG2 B:ARG460 4.4 41.7 1.0 HE B:ARG460 4.5 41.3 1.0 H2' C:DG11 4.6 35.6 1.0 C B:ARG460 4.6 44.3 1.0 C6 C:YWX101 4.6 36.1 1.0 N1 C:DA12 4.6 34.8 1.0 C12 C:YWX101 4.6 25.7 1.0 N9 C:DA12 4.7 33.4 1.0 C1' C:DA12 4.7 36.0 1.0 H1' C:DA12 4.8 40.1 1.0 H5' C:DA12 4.8 40.1 1.0 HA2 B:GLY461 4.8 38.5 1.0 H4' C:DA12 4.8 41.1 1.0 C4' C:DA12 4.9 45.7 1.0 C13 C:YWX101 5.0 26.2 1.0 C5 C:DA12 5.0 29.2 1.0 HA3 B:GLY461 5.0 38.6 1.0

Fluorine binding site 2 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F101 b:41.7 occ:1.00 F1 C:YWX101 0.0 41.7 1.0 C15 C:YWX101 1.3 32.4 1.0 F2 C:YWX101 2.1 36.0 1.0 F C:YWX101 2.1 50.5 1.0 C10 C:YWX101 2.4 13.0 1.0 C16 C:YWX101 3.0 36.0 1.0 C9 C:YWX101 3.1 18.3 1.0 C8 C:YWX101 3.2 28.4 1.0 N3 C:DG11 3.3 29.2 1.0 H21 C:DG11 3.3 34.9 1.0 C11 C:YWX101 3.3 19.9 1.0 HA2 B:GLY461 3.4 38.5 1.0 C2 C:DG11 3.5 30.7 1.0 H2' C:DG11 3.6 35.6 1.0 N2 C:DG11 3.6 32.8 1.0 HA3 B:GLY461 3.6 38.6 1.0 O B:ARG460 3.8 47.5 1.0 H2'' C:DG11 3.8 35.0 1.0 CA B:GLY461 3.9 41.8 1.0 HG3 B:ARG460 3.9 40.4 1.0 C17 C:YWX101 4.0 37.4 1.0 C4 C:DG11 4.0 20.5 1.0 C2' C:DG11 4.1 33.1 1.0 H22 C:DG11 4.1 34.7 1.0 C7 C:YWX101 4.3 32.6 1.0 HH11 B:ARG460 4.3 40.9 1.0 C B:ARG460 4.3 44.3 1.0 C14 C:YWX101 4.4 25.9 1.0 H1' C:DG11 4.4 34.7 1.0 N B:GLY461 4.4 42.3 1.0 N1 C:DG11 4.5 26.9 1.0 NH1 B:ARG460 4.5 39.4 1.0 HH12 B:ARG460 4.5 40.3 1.0 C12 C:YWX101 4.5 25.7 1.0 N9 C:DG11 4.6 25.4 1.0 C1' C:DG11 4.6 33.0 1.0 C18 C:YWX101 4.7 33.0 1.0 H5' C:DA12 4.9 40.1 1.0 H1 C:DG11 4.9 33.0 1.0 CG B:ARG460 4.9 41.0 1.0 C5 C:DG11 4.9 29.9 1.0 C6 C:YWX101 4.9 36.1 1.0 C13 C:YWX101 4.9 26.2 1.0

Fluorine binding site 3 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ C:F101 b:36.0 occ:1.00 F2 C:YWX101 0.0 36.0 1.0 C15 C:YWX101 1.3 32.4 1.0 F1 C:YWX101 2.1 41.7 1.0 F C:YWX101 2.1 50.5 1.0 C10 C:YWX101 2.4 13.0 1.0 H2' C:DG11 2.5 35.6 1.0 C11 C:YWX101 2.7 19.9 1.0 O4' C:DA12 3.1 38.8 1.0 H2'' C:DG11 3.3 35.0 1.0 C2' C:DG11 3.3 33.1 1.0 H5' C:DA12 3.3 40.1 1.0 C9 C:YWX101 3.7 18.3 1.0 HH12 B:ARG460 3.7 40.3 1.0 C4 C:DA12 3.8 30.4 1.0 N3 C:DA12 3.9 28.6 1.0 N9 C:DA12 3.9 33.4 1.0 C5' C:DA12 4.0 44.1 1.0 HH11 B:ARG460 4.0 40.9 1.0 C12 C:YWX101 4.0 25.7 1.0 NH1 B:ARG460 4.1 39.4 1.0 C4' C:DA12 4.1 45.7 1.0 C1' C:DA12 4.1 36.0 1.0 N3 C:DG11 4.2 29.2 1.0 O5' C:DA12 4.3 53.8 1.0 H4' C:DA12 4.3 41.1 1.0 C4 C:DG11 4.3 20.5 1.0 C1' C:DG11 4.3 33.0 1.0 C8 C:YWX101 4.3 28.4 1.0 C3' C:DG11 4.3 34.2 1.0 N9 C:DG11 4.4 25.4 1.0 C5 C:DA12 4.4 29.2 1.0 C2 C:DA12 4.4 30.4 1.0 H3' C:DG11 4.5 34.7 1.0 C8 C:DA12 4.5 41.6 1.0 O B:ARG460 4.6 47.5 1.0 H1' C:DG11 4.6 34.7 1.0 O3' C:DG11 4.6 40.4 1.0 H1' C:DA12 4.6 40.1 1.0 C16 C:YWX101 4.7 36.0 1.0 C14 C:YWX101 4.8 25.9 1.0 C2 C:DG11 4.8 30.7 1.0 H2 C:DA12 4.8 38.0 1.0 N7 C:DA12 4.8 36.8 1.0 H5'' C:DA12 4.9 40.1 1.0 C13 C:YWX101 4.9 26.2 1.0 HA2 B:GLY461 4.9 38.5 1.0 N1 C:DA12 5.0 34.8 1.0 C6 C:DA12 5.0 34.6 1.0

Fluorine binding site 4 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F101 b:49.5 occ:1.00 F D:YWX101 0.0 49.5 1.0 C15 D:YWX101 1.3 31.0 1.0 F1 D:YWX101 2.1 41.6 1.0 F2 D:YWX101 2.1 36.6 1.0 C10 D:YWX101 2.4 11.3 1.0 HH12 A:ARG460 2.5 39.3 1.0 NH1 A:ARG460 2.5 39.2 1.0 HH11 A:ARG460 2.6 40.1 1.0 C9 D:YWX101 2.9 16.9 1.0 C8 D:YWX101 3.0 25.2 1.0 HG3 A:ARG460 3.2 39.4 1.0 CZ A:ARG460 3.2 43.2 1.0 C16 D:YWX101 3.3 32.9 1.0 C11 D:YWX101 3.5 18.8 1.0 N3 D:DA12 3.5 29.2 1.0 C7 D:YWX101 3.6 30.1 1.0 HH22 A:ARG460 3.8 40.2 1.0 C2 D:DA12 3.9 29.6 1.0 H2 D:DA12 3.9 37.6 1.0 NH2 A:ARG460 3.9 44.3 1.0 O4' D:DA12 3.9 40.9 1.0 NE A:ARG460 3.9 42.5 1.0 HD2 A:ARG460 4.0 39.6 1.0 O A:ARG460 4.0 46.5 1.0 CG A:ARG460 4.1 39.1 1.0 C4 D:DA12 4.1 28.8 1.0 CD A:ARG460 4.2 37.3 1.0 C17 D:YWX101 4.2 35.3 1.0 C14 D:YWX101 4.3 24.4 1.0 N5 D:YWX101 4.4 27.8 1.0 HG2 A:ARG460 4.4 40.7 1.0 HH21 A:ARG460 4.5 40.7 1.0 C A:ARG460 4.6 43.2 1.0 HE A:ARG460 4.6 40.5 1.0 H1' D:DA12 4.6 39.0 1.0 N9 D:DA12 4.6 31.3 1.0 C6 D:YWX101 4.6 34.2 1.0 C12 D:YWX101 4.6 24.4 1.0 C1' D:DA12 4.6 35.6 1.0 N1 D:DA12 4.7 31.7 1.0 H2' D:DG11 4.7 34.9 1.0 H2'' D:DG11 4.7 34.5 1.0 HA2 A:GLY461 4.8 38.0 1.0 H4' D:DA12 4.9 40.4 1.0 C5 D:DA12 4.9 27.1 1.0 C13 D:YWX101 5.0 24.2 1.0 HA3 A:GLY461 5.0 38.1 1.0 C4' D:DA12 5.0 45.1 1.0

Fluorine binding site 5 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F101 b:41.6 occ:1.00 F1 D:YWX101 0.0 41.6 1.0 C15 D:YWX101 1.3 31.0 1.0 F2 D:YWX101 2.1 36.6 1.0 F D:YWX101 2.1 49.5 1.0 C10 D:YWX101 2.4 11.3 1.0 C16 D:YWX101 2.9 32.9 1.0 C9 D:YWX101 3.1 16.9 1.0 N3 D:DG11 3.2 29.1 1.0 C8 D:YWX101 3.2 25.2 1.0 C11 D:YWX101 3.3 18.8 1.0 HA2 A:GLY461 3.4 38.0 1.0 H21 D:DG11 3.5 33.8 1.0 HA3 A:GLY461 3.6 38.1 1.0 C2 D:DG11 3.6 30.7 1.0 H2'' D:DG11 3.6 34.5 1.0 N2 D:DG11 3.7 32.9 1.0 O A:ARG460 3.7 46.5 1.0 H1' D:DG11 3.8 33.6 1.0 H2' D:DG11 3.9 34.9 1.0 C4 D:DG11 3.9 20.3 1.0 CA A:GLY461 3.9 40.7 1.0 HG3 A:ARG460 4.0 39.4 1.0 C17 D:YWX101 4.0 35.3 1.0 C2' D:DG11 4.1 34.1 1.0 C1' D:DG11 4.2 31.7 1.0 HH11 A:ARG460 4.3 40.1 1.0 N9 D:DG11 4.3 23.9 1.0 C A:ARG460 4.3 43.2 1.0 H22 D:DG11 4.4 33.8 1.0 C14 D:YWX101 4.4 24.4 1.0 C7 D:YWX101 4.4 30.1 1.0 N A:GLY461 4.4 40.8 1.0 C12 D:YWX101 4.5 24.4 1.0 NH1 A:ARG460 4.5 39.2 1.0 HH12 A:ARG460 4.6 39.3 1.0 N1 D:DG11 4.6 26.7 1.0 C18 D:YWX101 4.7 31.6 1.0 C5 D:DG11 4.8 28.6 1.0 CG A:ARG460 4.9 39.1 1.0 O4' D:DA12 4.9 40.9 1.0 C13 D:YWX101 4.9 24.2 1.0 C6 D:YWX101 5.0 34.2 1.0 H5' D:DA12 5.0 39.1 1.0

Fluorine binding site 6 out of 6 in the T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of T. Cruzi Topoisomerase II Alpha Bound to Dsdna and the Covalent Inhibitor CT1 within 5.0Å range: probe atom residue distance (Å) B Occ D:F101 b:36.6 occ:1.00 F2 D:YWX101 0.0 36.6 1.0 C15 D:YWX101 1.3 31.0 1.0 F1 D:YWX101 2.1 41.6 1.0 F D:YWX101 2.1 49.5 1.0 C10 D:YWX101 2.4 11.3 1.0 H2' D:DG11 2.6 34.9 1.0 C11 D:YWX101 2.7 18.8 1.0 H2'' D:DG11 2.9 34.5 1.0 O4' D:DA12 3.0 40.9 1.0 C2' D:DG11 3.1 34.1 1.0 H5' D:DA12 3.5 39.1 1.0 C9 D:YWX101 3.7 16.9 1.0 HH12 A:ARG460 3.7 39.3 1.0 C4 D:DA12 3.8 28.8 1.0 N9 D:DA12 3.8 31.3 1.0 N3 D:DA12 3.9 29.2 1.0 C1' D:DA12 4.0 35.6 1.0 HH11 A:ARG460 4.0 40.1 1.0 C1' D:DG11 4.0 31.7 1.0 H1' D:DG11 4.0 33.6 1.0 C12 D:YWX101 4.0 24.4 1.0 C4' D:DA12 4.1 45.1 1.0 NH1 A:ARG460 4.1 39.2 1.0 C5' D:DA12 4.1 42.6 1.0 N9 D:DG11 4.2 23.9 1.0 N3 D:DG11 4.2 29.1 1.0 C4 D:DG11 4.2 20.3 1.0 H4' D:DA12 4.3 40.4 1.0 C8 D:YWX101 4.3 25.2 1.0 C5 D:DA12 4.3 27.1 1.0 O5' D:DA12 4.4 51.1 1.0 C8 D:DA12 4.4 39.5 1.0 H1' D:DA12 4.4 39.0 1.0 C3' D:DG11 4.4 34.3 1.0 C2 D:DA12 4.5 29.6 1.0 O A:ARG460 4.6 46.5 1.0 C16 D:YWX101 4.6 32.9 1.0 N7 D:DA12 4.7 35.2 1.0 C14 D:YWX101 4.8 24.4 1.0 O3' D:DG11 4.8 41.1 1.0 H3' D:DG11 4.8 34.3 1.0 H8 D:DA12 4.8 39.7 1.0 C8 D:DG11 4.9 31.1 1.0 C13 D:YWX101 4.9 24.2 1.0 H2 D:DA12 4.9 37.6 1.0 HA2 A:GLY461 4.9 38.0 1.0 C2 D:DG11 4.9 30.7 1.0 C6 D:DA12 5.0 32.4 1.0

S.P.S.Rao, M.K.Gould, J.Noeske, M.Saldivia, R.S.Jumani, P.S.Ng, O.Rene, Y.L.Chen, M.Kaiser, R.Ritchie, A.F.Francisco, N.Johnson, D.Patra, H.Cheung, C.Deniston, A.D.Schenk, W.A.Cortopassi, R.S.Schmidt, N.Wiedemar, B.Thomas, R.Palkar, N.A.Ghafar, V.Manoharan, C.Luu, J.E.Gable, K.F.Wan, E.Myburgh, J.C.Mottram, W.Barnes, J.Walker, C.Wartchow, N.Aziz, C.Osborne, J.Wagner, C.Sarko, J.M.Kelly, U.H.Manjunatha, P.Maeser, J.Jiricek, S.B.Lakshminarayana, M.P.Barrett, T.T.Diagana. Cyanotriazoles Are Selective Topoisomerase II Poisons That Rapidly Cure Trypanosome Infections. Science V. 380 1349 2023.
ISSN: ESSN 1095-9203
PubMed: 37384702
DOI: 10.1126/SCIENCE.ADH0614