Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fragment-Based Discovery of A Potent Inhibitor of Replication Protein A Protein-Protein Interactions, PDB code: 4lw1:
Jump to Chlorine binding site number: 1; 2;

Chlorine 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 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:42.8 occ:0.45 CL1 A:1XS201 0.0 42.8 0.5 C08 A:1XS201 1.7 38.4 0.9 C09 A:1XS201 2.7 36.9 1.0 C10 A:1XS201 2.7 40.9 0.9 F16 A:1XS201 3.0 41.2 0.5 CG A:MET57 3.5 39.2 1.0 NE A:ARG41 3.9 51.5 1.0 SD A:MET57 4.0 45.1 1.0 C07 A:1XS201 4.0 39.1 0.7 C13 A:1XS201 4.0 42.5 1.0 CB A:MET57 4.1 24.4 1.0 CD A:ARG41 4.2 52.4 1.0 CE A:MET57 4.3 50.0 1.0 CD1 A:ILE95 4.4 25.6 0.5 CZ A:ARG41 4.4 44.7 1.0 CG1 A:VAL93 4.5 20.3 0.4 C12 A:1XS201 4.5 39.7 0.7 NH2 A:ARG41 4.8 33.9 1.0

Chlorine 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 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:Cl202 b:83.8 occ:1.00 CL1 A:1XS202 0.0 83.8 1.0 C08 A:1XS202 1.7 71.1 1.0 C10 A:1XS202 2.7 72.8 1.0 C09 A:1XS202 2.7 70.8 1.0 F16 A:1XS202 2.9 75.9 1.0 CB A:SER55 3.5 27.2 0.5 CA A:SER55 3.6 19.2 0.5 CA A:SER55 3.6 21.3 0.5 OG A:SER55 3.8 24.1 0.5 NH2 A:ARG43 3.8 31.6 1.0 CB A:SER55 3.8 28.3 0.5 O A:HOH318 3.9 32.9 1.0 C07 A:1XS202 4.0 71.2 1.0 CZ A:ARG43 4.0 30.2 1.0 C13 A:1XS202 4.0 73.8 1.0 O A:SER54 4.1 22.8 1.0 NE A:ARG43 4.1 21.7 1.0 CG1 A:VAL93 4.3 29.6 0.6 N A:SER55 4.4 18.4 1.0 CE A:MET57 4.5 50.0 1.0 C12 A:1XS202 4.5 72.9 1.0 C A:SER54 4.6 22.6 1.0 C A:SER55 4.6 17.6 1.0 CG2 A:VAL93 4.7 28.4 0.4 NH1 A:ARG43 4.7 34.9 1.0 O A:SER55 4.8 22.5 1.0 O A:ARG92 4.8 26.8 1.0 OG A:SER55 4.8 26.5 0.5

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