Fluorine in PDB 4lw1: Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions

The structure of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4lw1 was solved by M.D.Feldkamp, A.O Frank, J.P.Kennedy, A.G.Waterson, E.O.Olejnczak, N.F.Pelz, J.D.Patrone, B.Vangamudi, D.V.Camper, O.W.Rossanese, S.W.Fesik, W.J.Chazin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.19 / 1.63
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.166, 53.527, 54.117, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 21

The structure of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions (pdb code 4lw1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4lw1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:41.2 occ:0.52 F16 A:1XS201 0.0 41.2 0.5 C10 A:1XS201 1.3 40.9 0.9 C08 A:1XS201 2.4 38.4 0.9 C13 A:1XS201 2.4 42.5 1.0 CL1 A:1XS201 3.0 42.8 0.5 C09 A:1XS201 3.6 36.9 1.0 C12 A:1XS201 3.7 39.7 0.7 CG2 A:VAL93 3.7 18.9 0.6 CD2 A:LEU87 3.8 30.1 1.0 CG2 A:VAL93 4.1 28.4 0.4 C07 A:1XS201 4.1 39.1 0.7 CG1 A:VAL93 4.3 29.6 0.6 CG1 A:VAL93 4.4 20.3 0.4 CB A:VAL93 4.4 22.5 0.4 CB A:VAL93 4.5 23.5 0.6 CG A:LEU87 4.9 20.1 1.0 CD1 A:ILE95 5.0 25.6 0.5

Fluorine binding site 2 out of 2 in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:75.9 occ:1.00 F16 A:1XS202 0.0 75.9 1.0 C10 A:1XS202 1.3 72.8 1.0 C08 A:1XS202 2.4 71.1 1.0 C13 A:1XS202 2.4 73.8 1.0 CL1 A:1XS202 2.9 83.8 1.0 CG1 A:VAL93 3.4 29.6 0.6 CD1 A:LEU87 3.5 23.9 1.0 CG2 A:VAL93 3.5 28.4 0.4 CB A:ARG91 3.5 23.7 1.0 C09 A:1XS202 3.6 70.8 1.0 C12 A:1XS202 3.7 72.9 1.0 O A:HOH318 3.8 32.9 1.0 NE A:ARG91 3.8 40.3 1.0 CD A:ARG91 3.9 31.8 1.0 CZ A:ARG91 4.0 45.4 1.0 NH1 A:ARG91 4.1 42.9 1.0 C07 A:1XS202 4.1 71.2 1.0 O A:ARG92 4.3 26.8 1.0 CG A:ARG91 4.3 29.3 1.0 CG A:LEU87 4.5 20.1 1.0 NH2 A:ARG91 4.6 41.4 1.0 C A:ARG91 4.7 23.1 1.0 C A:ARG92 4.7 26.2 1.0 CA A:ARG91 4.7 19.6 1.0 N A:ARG92 4.8 24.0 1.0 CB A:VAL93 4.8 23.5 0.6 CB A:VAL93 4.9 22.5 0.4 O A:ARG91 5.0 20.3 1.0

A.O.Frank, M.D.Feldkamp, J.P.Kennedy, A.G.Waterson, N.F.Pelz, J.D.Patrone, B.Vangamudi, D.V.Camper, O.W.Rossanese, W.J.Chazin, S.W.Fesik. Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions Using A Fragment-Linking Approach. J.Med.Chem. V. 56 9242 2013.
ISSN: ISSN 0022-2623
PubMed: 24147804
DOI: 10.1021/JM401333U