Fluorine in PDB 4ofb: Crystal Structure of Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor

The structure of Crystal Structure of Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor, PDB code: 4ofb was solved by L.Sun, R.A.Edwards, J.N.M.Glover, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.81 / 3.05
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	37.811, 37.811, 175.993, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 23.7

The binding sites of Fluorine atom in the Crystal Structure of Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor (pdb code 4ofb). 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 Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor, PDB code: 4ofb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor


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 Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F5 b:50.4 occ:1.00 F B:PFF5 0.0 50.4 1.0 CZ B:PFF5 1.4 51.2 1.0 CE1 B:PFF5 2.4 54.5 1.0 CE2 B:PFF5 2.4 49.3 1.0 CD1 B:ILE3 3.1 55.0 1.0 CA A:PRO1659 3.3 52.9 1.0 CB A:PHE1662 3.5 33.3 1.0 CD1 B:PFF5 3.6 56.3 1.0 CD2 B:PFF5 3.7 51.6 1.0 CG A:PHE1662 3.7 35.1 1.0 CB A:PRO1659 3.7 52.2 1.0 CG1 B:ILE3 3.8 56.8 1.0 CD2 A:PHE1662 4.0 36.7 1.0 CG A:PRO1659 4.0 52.4 1.0 N A:PRO1659 4.1 49.7 1.0 CG B:PFF5 4.1 56.0 1.0 O A:PRO1659 4.2 53.5 1.0 C A:PRO1659 4.3 54.2 1.0 CD1 A:PHE1662 4.4 35.6 1.0 O A:THR1658 4.4 45.6 1.0 C A:THR1658 4.6 44.9 1.0 CD A:PRO1659 4.7 52.2 1.0 CE2 A:PHE1662 4.8 38.0 1.0 CA A:PHE1662 5.0 35.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor


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 Human BRCA1 Brct in Complex with Nonphosphopeptide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F10 b:43.8 occ:1.00 F B:PFF10 0.0 43.8 1.0 CZ B:PFF10 1.4 43.5 1.0 CE1 B:PFF10 2.4 46.3 1.0 CE2 B:PFF10 2.4 40.5 1.0 O A:ASN1774 2.5 49.2 1.0 C A:ASN1774 3.1 47.4 1.0 CB A:MET1775 3.2 41.3 1.0 CE A:MET1775 3.3 36.0 1.0 CB A:ASN1774 3.6 48.3 1.0 CD1 B:PFF10 3.6 45.0 1.0 CD2 B:PFF10 3.7 39.1 1.0 N A:MET1775 3.7 45.0 1.0 CA A:MET1775 3.8 43.4 1.0 CD2 B:TYR8 3.9 40.4 1.0 CA A:ASN1774 4.0 47.3 1.0 CG B:PFF10 4.2 40.7 1.0 CG A:MET1775 4.2 42.3 1.0 O A:THR1773 4.4 53.0 1.0 SD A:MET1775 4.5 38.2 1.0 CB B:TYR8 4.5 40.1 1.0 CG B:TYR8 4.6 43.5 1.0 CE2 B:TYR8 4.7 41.6 1.0 NH1 A:ARG1835 4.8 51.5 1.0 CG A:ASN1774 5.0 47.7 1.0

E.R.White, L.Sun, Z.Ma, J.M.Beckta, B.A.Danzig, D.E.Hacker, M.Huie, D.C.Williams, R.A.Edwards, K.Valerie, J.N.Glover, M.C.Hartman. Peptide Library Approach to Uncover Phosphomimetic Inhibitors of the BRCA1 C-Terminal Domain. Acs Chem.Biol. V. 10 1198 2015.
ISSN: ISSN 1554-8929
PubMed: 25654734
DOI: 10.1021/CB500757U