Chlorine in PDB 4ijl: Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A

The structure of Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A, PDB code: 4ijl was solved by M.D.Feldkamp, J.D.Patrone, J.P.Kennedy, A.O.Frank, B.Vangamudi, N.F.Pelz, O.W.Rossanese, A.G.Waterson, 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)	38.12 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.551, 53.569, 54.259, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 23.3

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

Chlorine binding site 1 out of 2 in the Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A


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 Protein-Protein Interaction Inhibitors of Replication Protein A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:30.9 occ:0.43 CL2 A:1EK201 0.0 30.9 0.4 C09 A:1EK201 1.7 31.7 0.4 C08 A:1EK201 2.8 32.0 0.8 C04 A:1EK201 2.8 32.2 0.8 C05 A:1EK201 3.2 32.2 0.7 C10 A:1EK201 3.3 31.7 0.5 C20 A:1EK201 3.4 32.0 0.6 N11 A:1EK201 3.5 31.7 0.6 C21 A:1EK201 3.5 31.4 1.0 CD1 A:ILE95 3.8 23.1 1.0 C05 A:1EK202 3.8 47.9 0.5 ND2 A:ASN85 4.0 26.5 1.0 C03 A:1EK201 4.0 33.0 0.6 CB A:ASN85 4.1 20.6 1.0 C25 A:1EK201 4.1 33.0 0.8 S07 A:1EK201 4.2 32.9 0.5 C22 A:1EK201 4.2 31.8 0.6 N14 A:1EK201 4.3 31.5 0.5 CG1 A:ILE95 4.3 20.2 1.0 CL2 A:1EK202 4.4 46.4 0.5 CG A:ASN85 4.4 26.4 1.0 C06 A:1EK202 4.4 48.6 0.8 C06 A:1EK201 4.6 32.9 0.8 C12 A:1EK201 4.6 31.4 0.7 CG1 A:VAL93 4.7 22.1 1.0 C24 A:1EK201 4.7 33.4 0.7 CB A:VAL93 4.7 21.3 1.0 C23 A:1EK201 4.8 32.8 0.7 C04 A:1EK202 4.9 47.9 0.5 N13 A:1EK201 5.0 31.3 0.7

Chlorine binding site 2 out of 2 in the Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A


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 Protein-Protein Interaction Inhibitors of Replication Protein A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:46.4 occ:0.53 CL2 A:1EK202 0.0 46.4 0.5 C09 A:1EK202 1.7 47.3 0.8 C08 A:1EK202 2.8 47.6 0.8 C04 A:1EK202 2.8 47.9 0.5 SD A:MET57 3.2 30.4 0.5 C05 A:1EK202 3.3 47.9 0.5 C10 A:1EK202 3.4 47.4 0.9 C22 A:1EK201 3.9 31.8 0.6 N11 A:1EK202 3.9 46.7 0.5 C03 A:1EK202 4.0 48.7 0.8 C20 A:1EK202 4.0 46.0 0.6 S07 A:1EK202 4.2 48.7 0.4 C21 A:1EK202 4.2 45.2 1.0 CG A:MET57 4.3 23.0 0.5 CG A:MET57 4.3 23.0 0.5 C23 A:1EK201 4.3 32.8 0.7 N14 A:1EK202 4.3 48.1 0.8 CL2 A:1EK201 4.4 30.9 0.4 CG1 A:VAL93 4.5 22.1 1.0 C21 A:1EK201 4.5 31.4 1.0 CG2 A:VAL93 4.6 23.8 1.0 CE A:MET57 4.6 28.2 0.5 C06 A:1EK202 4.6 48.6 0.8 C25 A:1EK202 4.7 46.1 0.8 SD A:MET57 4.8 29.7 0.5 C22 A:1EK202 4.9 44.5 0.8 CB A:VAL93 5.0 21.3 1.0

J.D.Patrone, J.P.Kennedy, A.O.Frank, M.D.Feldkamp, B.Vangamudi, N.F.Pelz, O.W.Rossanese, A.G.Waterson, W.J.Chazin, S.W.Fesik. Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A. Acs Med.Chem.Lett. V. 4 601 2013.
ISSN: ISSN 1948-5875
PubMed: 23914285
DOI: 10.1021/ML400032Y