Chlorine in PDB 4luv: 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: 4luv 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)	38.03 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	37.971, 53.528, 54.046, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 17

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

Fluorine

(F)

1 atom

The binding sites of Chlorine atom in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions (pdb code 4luv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4luv:

Chlorine binding site 1 out of 1 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:76.4 occ:1.00 CL1 A:1XS201 0.0 76.4 1.0 C08 A:1XS201 1.7 57.0 1.0 C10 A:1XS201 2.7 52.1 1.0 C09 A:1XS201 2.7 48.6 1.0 H091 A:1XS201 2.8 58.4 1.0 O A:HOH391 2.9 32.4 1.0 F16 A:1XS201 2.9 51.5 1.0 HB3 A:ASN85 3.0 15.5 1.0 HD21 A:ASN85 3.1 35.7 1.0 HB2 A:ASN85 3.5 15.5 1.0 ND2 A:ASN85 3.5 29.8 1.0 CB A:ASN85 3.6 12.9 1.0 HD11 A:ILE95 3.7 31.1 0.6 HD21 A:LEU87 3.8 25.1 1.0 CG A:ASN85 3.9 20.4 1.0 HD23 A:LEU87 3.9 25.1 1.0 C13 A:1XS201 4.0 50.0 1.0 C07 A:1XS201 4.0 42.5 1.0 HD22 A:ASN85 4.1 35.7 1.0 CD2 A:LEU87 4.2 20.9 1.0 HD11 A:ILE95 4.5 16.4 0.5 C12 A:1XS201 4.5 41.6 1.0 HD22 A:LEU87 4.5 25.1 1.0 CD1 A:ILE95 4.6 25.9 0.6 HB A:VAL93 4.7 24.9 1.0 H131 A:1XS201 4.8 60.0 1.0 HD13 A:ILE95 4.8 31.1 0.6 OD1 A:ASN85 4.8 21.4 1.0 H091 A:1DZ202 4.9 53.5 0.8 HD12 A:ILE95 5.0 31.1 0.6

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