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Fluorine in PDB 6qgh: Structure of Human Bcl-2 in Complex with Abt-263

Protein crystallography data

The structure of Structure of Human Bcl-2 in Complex with Abt-263, PDB code: 6qgh was solved by P.Dokurno, J.Murray, J.Davidson, I.Chen, B.Davis, C.J.Graham, R.Harris, A.M.Jordan, N.Matassova, C.Pedder, S.Ray, S.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 44.419, 55.110, 64.690, 90.00, 90.00, 90.00
R / Rfree (%) 17.7 / 20.6

Other elements in 6qgh:

The structure of Structure of Human Bcl-2 in Complex with Abt-263 also contains other interesting chemical elements:

Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Bcl-2 in Complex with Abt-263 (pdb code 6qgh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure of Human Bcl-2 in Complex with Abt-263, PDB code: 6qgh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 6qgh

Go back to Fluorine Binding Sites List in 6qgh
Fluorine binding site 1 out of 3 in the Structure of Human Bcl-2 in Complex with Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Bcl-2 in Complex with Abt-263 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:27.8
occ:1.00
F59 A:1XJ401 0.0 27.8 1.0
C47 A:1XJ401 1.4 27.1 1.0
F61 A:1XJ401 2.2 30.5 1.0
F60 A:1XJ401 2.2 23.3 1.0
S63 A:1XJ401 2.6 23.2 1.0
O54 A:1XJ401 2.8 23.2 1.0
C23 A:1XJ401 3.2 23.7 1.0
CB A:TRP144 3.3 21.4 1.0
C16 A:1XJ401 3.5 22.3 1.0
CB A:LEU201 3.5 27.7 1.0
O55 A:1XJ401 3.8 21.0 1.0
CD1 A:PHE198 3.9 18.4 1.0
CG A:TRP144 3.9 19.1 1.0
CD1 A:LEU201 4.0 33.9 1.0
O A:PHE198 4.1 22.3 1.0
C20 A:1XJ401 4.1 23.3 1.0
CE1 A:PHE198 4.2 16.9 1.0
CD1 A:TRP144 4.2 20.4 1.0
CG A:LEU201 4.4 30.5 1.0
N A:TYR202 4.5 22.8 1.0
N51 A:1XJ401 4.6 25.9 1.0
C22 A:1XJ401 4.6 21.6 1.0
C A:LEU201 4.6 21.8 1.0
CA A:TRP144 4.7 22.1 1.0
CA A:LEU201 4.7 24.4 1.0
CA A:PHE198 4.7 19.9 1.0
C A:PHE198 4.8 19.2 1.0
CD2 A:TRP144 4.8 20.0 1.0
CG A:PHE198 4.9 19.0 1.0
O57 A:1XJ401 4.9 18.9 1.0
C A:TRP144 4.9 20.6 1.0

Fluorine binding site 2 out of 3 in 6qgh

Go back to Fluorine Binding Sites List in 6qgh
Fluorine binding site 2 out of 3 in the Structure of Human Bcl-2 in Complex with Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Bcl-2 in Complex with Abt-263 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:23.3
occ:1.00
F60 A:1XJ401 0.0 23.3 1.0
C47 A:1XJ401 1.4 27.1 1.0
F59 A:1XJ401 2.2 27.8 1.0
F61 A:1XJ401 2.2 30.5 1.0
S63 A:1XJ401 2.6 23.2 1.0
C23 A:1XJ401 3.0 23.7 1.0
N51 A:1XJ401 3.0 25.9 1.0
O55 A:1XJ401 3.1 21.0 1.0
C20 A:1XJ401 3.1 23.3 1.0
N A:TYR202 3.3 22.8 1.0
OE2 A:GLU209 3.4 20.5 1.0
CA A:TYR202 3.4 21.9 1.0
C A:LEU201 3.4 21.8 1.0
CB A:LEU201 3.6 27.7 1.0
O A:LEU201 3.6 23.5 1.0
O54 A:1XJ401 3.7 23.2 1.0
C16 A:1XJ401 3.9 22.3 1.0
C46 A:1XJ401 4.0 26.8 1.0
CB A:TYR202 4.1 21.9 1.0
CA A:LEU201 4.1 24.4 1.0
C43 A:1XJ401 4.1 25.8 1.0
C10 A:1XJ401 4.2 22.4 1.0
CD A:GLU209 4.2 24.9 1.0
O A:PHE198 4.3 22.3 1.0
CD1 A:TYR202 4.4 26.1 1.0
C A:TYR202 4.6 21.3 1.0
CG A:TYR202 4.7 24.6 1.0
OE1 A:GLU209 4.8 24.4 1.0
CG A:LEU201 4.8 30.5 1.0
C22 A:1XJ401 4.8 21.6 1.0
C13 A:1XJ401 4.9 20.9 1.0
O A:TYR202 5.0 21.5 1.0

Fluorine binding site 3 out of 3 in 6qgh

Go back to Fluorine Binding Sites List in 6qgh
Fluorine binding site 3 out of 3 in the Structure of Human Bcl-2 in Complex with Abt-263


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Bcl-2 in Complex with Abt-263 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F401

b:30.5
occ:1.00
F61 A:1XJ401 0.0 30.5 1.0
C47 A:1XJ401 1.3 27.1 1.0
F59 A:1XJ401 2.2 27.8 1.0
F60 A:1XJ401 2.2 23.3 1.0
S63 A:1XJ401 2.6 23.2 1.0
O55 A:1XJ401 2.9 21.0 1.0
O54 A:1XJ401 3.0 23.2 1.0
CE1 A:PHE198 3.1 16.9 1.0
O A:PHE198 3.2 22.3 1.0
CD1 A:PHE198 3.2 18.4 1.0
CB A:TYR202 3.6 21.9 1.0
N A:TYR202 3.6 22.8 1.0
CA A:TYR202 3.7 21.9 1.0
CZ A:PHE198 3.7 18.2 1.0
C23 A:1XJ401 4.0 23.7 1.0
CG A:PHE198 4.0 19.0 1.0
C A:PHE198 4.1 19.2 1.0
CD1 A:TYR202 4.1 26.1 1.0
CB A:LEU201 4.3 27.7 1.0
CG A:TYR202 4.3 24.6 1.0
C A:LEU201 4.4 21.8 1.0
CE2 A:PHE198 4.4 18.3 1.0
N51 A:1XJ401 4.5 25.9 1.0
CA A:PHE198 4.5 19.9 1.0
CD2 A:PHE198 4.5 18.1 1.0
C20 A:1XJ401 4.6 23.3 1.0
C16 A:1XJ401 4.8 22.3 1.0
CB A:PHE198 4.8 19.6 1.0
CB A:TRP144 4.9 21.4 1.0
CB A:ALA100 4.9 26.2 1.0
CA A:LEU201 4.9 24.4 1.0

Reference:

J.B.Murray, J.Davidson, I.Chen, B.Davis, P.Dokurno, C.J.Graham, R.Harris, A.Jordan, N.Matassova, C.Pedder, S.Ray, S.D.Roughley, J.Smith, C.Walmsley, Y.Wang, N.Whitehead, D.S.Williamson, P.Casara, T.Le Diguarher, J.Hickman, J.Stark, A.Kotschy, O.Geneste, R.E.Hubbard. Establishing Drug Discovery and Identification of Hit Series For the Anti-Apoptotic Proteins, Bcl-2 and Mcl-1. Acs Omega V. 4 8892 2019.
ISSN: ESSN 2470-1343
PubMed: 31459977
DOI: 10.1021/ACSOMEGA.9B00611
Page generated: Fri Aug 2 00:49:45 2024

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