Chlorine in PDB 4lwc: 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: 4lwc 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)	31.26 / 1.61
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.208, 54.043, 54.356, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.5

The binding sites of Chlorine atom in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions (pdb code 4lwc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4lwc:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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 Chlorine with other atoms in the Cl 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:Cl201 b:15.9 occ:0.48 CL1 A:1XU201 0.0 15.9 0.5 C11 A:1XU201 1.8 27.4 0.8 C12 A:1XU201 2.7 26.2 1.0 C10 A:1XU201 2.8 29.0 1.0 CL2 A:1XU201 3.1 22.6 0.5 CG A:MET57 3.4 18.7 0.3 SD A:MET57 3.5 24.9 0.3 C A:SER55 3.5 12.8 1.0 CA A:SER55 3.5 13.6 0.5 CA A:SER55 3.5 14.1 0.5 O A:SER55 3.6 18.3 1.0 CG A:MET57 3.7 20.2 0.7 CE A:MET57 3.7 29.0 0.7 NE A:ARG43 3.7 18.5 1.0 CG1 A:VAL93 3.8 15.2 0.3 CD A:ARG43 4.0 17.0 1.0 CG1 A:VAL93 4.0 19.5 0.7 SD A:MET57 4.0 23.7 0.7 CG A:ARG43 4.0 15.3 1.0 N A:PHE56 4.0 11.9 1.0 C06 A:1XU201 4.1 26.5 0.7 O A:SER54 4.1 15.4 1.0 O A:PHE56 4.1 12.5 1.0 C09 A:1XU201 4.1 28.9 0.8 CB A:SER55 4.2 17.8 0.5 CG2 A:VAL93 4.2 18.8 0.3 CZ A:ARG43 4.3 21.3 1.0 CB A:SER55 4.3 18.4 0.5 C A:PHE56 4.3 13.1 1.0 CB A:VAL93 4.4 15.4 0.7 CE A:MET57 4.4 25.8 0.3 CB A:VAL93 4.6 15.4 0.3 C08 A:1XU201 4.6 28.0 0.6 N A:SER55 4.7 12.9 1.0 NH2 A:ARG43 4.7 20.8 1.0 CA A:PHE56 4.7 11.8 1.0 CB A:MET57 4.8 17.4 0.7 N A:MET57 4.8 12.4 1.0 C A:SER54 4.8 14.2 1.0 CB A:MET57 4.8 17.3 0.3 NH1 A:ARG43 4.9 26.6 1.0

Chlorine binding site 2 out of 3 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 Chlorine with other atoms in the Cl 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:Cl201 b:22.6 occ:0.47 CL2 A:1XU201 0.0 22.6 0.5 C10 A:1XU201 1.7 29.0 1.0 C09 A:1XU201 2.7 28.9 0.8 C11 A:1XU201 2.7 27.4 0.8 CL1 A:1XU201 3.1 15.9 0.5 CB A:SER55 3.4 17.8 0.5 CB A:SER55 3.6 18.4 0.5 OG A:SER55 3.6 19.4 0.5 CG1 A:VAL93 3.7 19.5 0.7 CA A:SER55 3.7 13.6 0.5 CA A:SER55 3.8 14.1 0.5 NH2 A:ARG43 3.8 20.8 1.0 O A:HOH386 3.8 30.8 1.0 CG2 A:VAL93 4.0 18.8 0.3 C12 A:1XU201 4.0 26.2 1.0 C08 A:1XU201 4.0 28.0 0.6 CZ A:ARG43 4.2 21.3 1.0 C06 A:1XU201 4.5 26.5 0.7 O A:ARG92 4.5 20.7 1.0 NE A:ARG43 4.6 18.5 1.0 C A:SER55 4.7 12.8 1.0 N A:SER55 4.7 12.9 1.0 OG A:SER55 4.8 19.5 0.5 NH1 A:ARG43 4.8 26.6 1.0 O A:SER55 4.8 18.3 1.0 O A:SER54 4.8 15.4 1.0 CB A:VAL93 4.8 15.4 0.7 NH2 A:ARG91 4.9 43.1 1.0 CD A:ARG91 5.0 35.8 1.0

Chlorine binding site 3 out of 3 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl201 b:24.3 occ:0.54 CL3 A:1XU201 0.0 24.3 0.5 C28 A:1XU201 1.7 21.6 0.6 C27 A:1XU201 2.6 21.4 0.7 C23 A:1XU201 2.7 22.7 0.7 C22 A:1XU201 3.1 24.1 1.0 N21 A:1XU201 3.2 24.6 0.7 CE A:MET57 3.5 29.0 0.7 CE A:MET57 3.6 25.8 0.3 C16 A:1XU201 3.7 23.7 0.5 CD1 A:ILE95 3.7 24.9 1.0 SD A:MET57 3.7 23.7 0.7 NE A:ARG41 3.9 35.5 1.0 CZ A:ARG41 3.9 35.2 1.0 C26 A:1XU201 3.9 22.6 0.8 S29 A:1XU201 4.1 18.0 0.6 C24 A:1XU201 4.1 23.1 0.6 NH2 A:ARG41 4.1 38.4 1.0 O A:HOH362 4.2 49.1 1.0 C20 A:1XU201 4.2 24.7 0.5 C17 A:1XU201 4.2 24.0 0.8 CD A:ARG41 4.4 34.4 1.0 NH1 A:ARG41 4.4 31.5 1.0 C15 A:1XU201 4.5 24.2 0.7 C25 A:1XU201 4.5 22.6 0.6 CB A:MET57 4.6 17.3 0.3 CG A:MET57 4.7 18.7 0.3 O A:HOH371 4.7 45.1 1.0 CB A:MET57 4.7 17.4 0.7 CG1 A:ILE95 4.7 21.4 1.0 CG A:MET57 4.9 20.2 0.7 SD A:MET57 5.0 24.9 0.3

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