Chlorine in PDB 4ijh: 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: 4ijh 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)	37.87 / 1.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.871, 52.629, 54.518, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 18.9

The structure of Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A also contains other interesting chemical elements:

Fluorine

(F)

5 atoms

The binding sites of Chlorine atom in the Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A (pdb code 4ijh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Fragment-Based Discovery of Protein-Protein Interaction Inhibitors of Replication Protein A, PDB code: 4ijh:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 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:6.8 occ:1.00 CL2 A:1EJ201 0.0 6.8 1.0 C21 A:1EJ201 1.7 6.1 1.0 C15 A:1EJ201 2.8 5.8 1.0 C20 A:1EJ201 2.8 6.0 1.0 H161 A:1EJ201 2.8 6.6 1.0 H A:THR34 2.9 6.9 1.0 HB A:ILE33 3.0 7.0 1.0 HB A:THR34 3.1 8.3 1.0 O A:THR34 3.1 9.6 1.0 O23 A:1EJ201 3.1 6.9 1.0 C16 A:1EJ201 3.2 5.5 1.0 C22 A:1EJ201 3.4 7.4 0.9 HD12 A:ILE33 3.4 8.2 0.9 N A:THR34 3.5 5.7 1.0 F26 A:1EJ203 3.7 15.2 1.0 H161 A:1EJ202 3.8 7.4 1.0 CB A:THR34 3.9 6.9 1.0 C A:THR34 3.9 7.5 1.0 CL2 A:1EJ202 3.9 7.9 1.0 H031 A:1EJ203 4.0 24.6 0.8 H171 A:1EJ204 4.0 12.6 0.9 CA A:THR34 4.0 6.2 1.0 CB A:ILE33 4.0 5.8 1.0 C14 A:1EJ201 4.0 5.2 1.0 HG1 A:THR34 4.2 8.5 1.0 S19 A:1EJ201 4.2 6.1 1.0 CD1 A:ILE33 4.2 6.9 0.9 HG13 A:ILE33 4.3 8.5 1.0 CG1 A:ILE33 4.4 7.1 1.0 C02 A:1EJ203 4.5 19.5 0.5 C A:ILE33 4.5 6.2 1.0 OG1 A:THR34 4.5 7.1 1.0 C03 A:1EJ203 4.5 20.5 0.8 C17 A:1EJ201 4.6 6.2 0.9 C16 A:1EJ202 4.6 6.2 1.0 O24 A:1EJ201 4.6 9.2 1.0 HD13 A:ILE33 4.7 8.2 0.9 CA A:ILE33 4.7 5.6 1.0 HG21 A:ILE33 4.8 7.9 1.0 C17 A:1EJ204 4.8 10.5 0.9 HA A:ILE33 4.8 6.7 1.0 O A:HOH424 4.8 35.5 1.0 H161 A:1EJ204 4.9 14.2 0.8 CG2 A:ILE33 4.9 6.6 1.0 HD11 A:ILE33 4.9 8.2 0.9 HG22 A:ILE33 4.9 7.9 1.0 HA A:THR34 4.9 7.4 1.0

Chlorine binding site 2 out of 5 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:7.9 occ:1.00 CL2 A:1EJ202 0.0 7.9 1.0 C21 A:1EJ202 1.7 6.7 0.9 C20 A:1EJ202 2.8 7.1 1.0 C15 A:1EJ202 2.8 6.6 1.0 H161 A:1EJ202 2.9 7.4 1.0 H031 A:1EJ203 3.1 24.6 0.8 O24 A:1EJ202 3.2 9.7 1.0 H061 A:1EJ205 3.2 10.9 1.0 C16 A:1EJ202 3.2 6.2 1.0 C22 A:1EJ202 3.4 9.4 0.9 H011 A:1EJ205 3.5 12.1 1.0 HB A:THR34 3.5 8.3 1.0 O23 A:1EJ201 3.6 6.9 1.0 C22 A:1EJ201 3.8 7.4 0.9 HG1 A:THR34 3.9 8.5 1.0 C20 A:1EJ201 3.9 6.0 1.0 C06 A:1EJ205 3.9 9.1 1.0 CL2 A:1EJ201 3.9 6.8 1.0 C03 A:1EJ203 3.9 20.5 0.8 OG1 A:THR34 4.0 7.1 1.0 C21 A:1EJ201 4.0 6.1 1.0 C14 A:1EJ202 4.0 7.0 1.0 C01 A:1EJ205 4.1 10.1 1.0 H041 A:1EJ203 4.1 26.0 1.0 CB A:THR34 4.2 6.9 1.0 S19 A:1EJ202 4.2 7.4 1.0 O A:HOH417 4.4 18.1 1.0 C04 A:1EJ203 4.5 21.7 1.0 HG21 A:THR34 4.5 10.4 1.0 O24 A:1EJ201 4.6 9.2 1.0 C17 A:1EJ202 4.6 6.3 1.0 O23 A:1EJ202 4.6 8.9 1.0 H A:THR34 4.7 6.9 1.0 H131 A:1EJ205 4.9 7.8 1.0 C15 A:1EJ201 4.9 5.8 1.0 CG2 A:THR34 4.9 8.7 1.0 S19 A:1EJ201 5.0 6.1 1.0

Chlorine binding site 3 out of 5 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 3 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:Cl203 b:14.2 occ:0.97 CL2 A:1EJ203 0.0 14.2 1.0 C21 A:1EJ203 1.7 8.8 0.9 C20 A:1EJ203 2.8 8.7 0.9 C15 A:1EJ203 2.8 10.9 0.8 H161 A:1EJ203 2.8 15.9 1.0 H131 A:1EJ202 3.0 8.4 1.0 O24 A:1EJ203 3.2 10.7 1.0 C16 A:1EJ203 3.2 13.2 1.0 H041 A:1EJ202 3.3 15.9 0.8 O A:HOH382 3.3 12.0 1.0 C22 A:1EJ203 3.3 10.7 0.9 O A:HOH414 3.4 32.3 1.0 O A:HOH390 3.6 31.5 1.0 C04 A:1EJ202 3.6 13.3 0.8 H181 A:1EJ205 3.7 10.3 1.0 C13 A:1EJ202 3.9 7.0 1.0 C05 A:1EJ202 4.0 11.4 1.0 C14 A:1EJ203 4.0 8.6 1.0 C07 A:1EJ202 4.1 9.1 1.0 S19 A:1EJ203 4.2 11.4 1.0 C03 A:1EJ202 4.3 16.4 0.8 N08 A:1EJ202 4.4 7.5 1.0 H031 A:1EJ202 4.5 19.6 0.8 O23 A:1EJ203 4.5 9.8 1.0 N11 A:1EJ202 4.5 10.2 0.9 C17 A:1EJ203 4.6 14.7 0.9 C12 A:1EJ202 4.7 7.2 1.0 S18 A:1EJ205 4.8 8.6 1.0 C14 A:1EJ202 4.8 7.0 1.0 C06 A:1EJ202 5.0 13.2 0.9 S19 A:1EJ202 5.0 7.4 1.0

Chlorine binding site 4 out of 5 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 4 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:Cl204 b:16.1 occ:0.91 CL2 A:1EJ204 0.0 16.1 0.9 C21 A:1EJ204 1.7 14.2 1.0 C15 A:1EJ204 2.7 12.1 0.9 H161 A:1EJ204 2.8 14.2 0.8 C20 A:1EJ204 2.8 15.7 0.9 C16 A:1EJ204 3.2 11.8 0.8 H171 A:1EJ201 3.4 7.5 0.9 O23 A:1EJ204 3.4 16.1 1.0 HD23 A:LEU87 3.4 6.7 0.8 C22 A:1EJ204 3.5 20.5 0.9 H011 A:1EJ202 3.7 17.7 0.9 H061 A:1EJ202 3.7 15.8 0.9 C01 A:1EJ202 3.7 14.7 0.9 C06 A:1EJ202 3.7 13.2 0.9 S18 A:1EJ201 3.8 8.4 1.0 O A:HOH380 3.8 10.3 1.0 C14 A:1EJ204 4.0 10.0 0.8 O A:HOH425 4.1 32.9 1.0 S19 A:1EJ204 4.2 14.9 0.9 C17 A:1EJ201 4.2 6.2 0.9 CD2 A:LEU87 4.4 5.6 0.8 C02 A:1EJ202 4.4 18.5 0.7 C05 A:1EJ202 4.4 11.4 1.0 H181 A:1EJ201 4.4 10.1 1.0 HD21 A:LEU87 4.5 6.7 0.8 C17 A:1EJ204 4.5 10.5 0.9 H161 A:1EJ201 4.7 6.6 1.0 C09 A:1EJ201 4.7 8.6 0.9 O24 A:1EJ204 4.7 27.5 0.8 F26 A:1EJ203 4.8 15.2 1.0 HB3 A:LEU87 4.8 7.2 1.0 HE2 A:LYS88 4.9 16.9 0.3 HD22 A:LEU87 4.9 6.7 0.8 C16 A:1EJ201 4.9 5.5 1.0 C03 A:1EJ202 4.9 16.4 0.8 F26 A:1EJ202 4.9 22.6 0.8 C04 A:1EJ202 4.9 13.3 0.8 HG A:LEU87 5.0 6.9 1.0

Chlorine binding site 5 out of 5 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 5 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:Cl205 b:13.7 occ:1.00 CL2 A:1EJ205 0.0 13.7 1.0 C21 A:1EJ205 1.7 7.8 0.9 C15 A:1EJ205 2.8 8.4 1.0 C20 A:1EJ205 2.8 8.0 1.0 H161 A:1EJ205 2.9 10.8 0.9 O24 A:1EJ205 3.1 11.7 0.9 C16 A:1EJ205 3.2 9.0 0.9 C22 A:1EJ205 3.4 8.9 1.0 O A:HOH349 3.7 27.4 1.0 C14 A:1EJ205 4.0 6.9 1.0 S19 A:1EJ205 4.2 7.5 1.0 C17 A:1EJ205 4.6 9.1 0.9 O23 A:1EJ205 4.6 9.3 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