Chlorine in PDB 4nb3: Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide

The structure of Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide, PDB code: 4nb3 was solved by M.D.Feldkamp, A.O.Frank, B.Vangamudi, E.M.Souza-Fagundes, J.W.Luzwik, D.Cortez, O.T.Olejniczak, A.G.Waterson, 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)	26.17 / 1.35
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	90.145, 46.803, 78.792, 90.00, 120.64, 90.00
R / Rfree (%)	14.4 / 17.5

The binding sites of Chlorine atom in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide (pdb code 4nb3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide, PDB code: 4nb3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl15 b:18.0 occ:1.00 CLZ C:ZCL15 0.0 18.0 1.0 CZ C:ZCL15 1.7 14.7 1.0 CE1 C:ZCL15 2.7 14.3 1.0 CE2 C:ZCL15 2.8 17.1 1.0 CLE1 C:ZCL15 3.1 14.8 1.0 O A:PHE56 3.4 11.3 1.0 C A:PHE56 3.5 10.3 1.0 C A:SER55 3.7 11.9 1.0 CG A:ARG43 3.7 14.8 1.0 CD A:ARG43 3.8 16.4 1.0 N A:PHE56 3.8 10.7 1.0 N A:MET57 3.8 10.8 1.0 CA A:SER55 3.9 12.8 0.3 CA A:SER55 3.9 12.6 0.7 O A:SER55 3.9 15.3 1.0 NE A:ARG43 3.9 18.8 1.0 CB A:MET57 4.0 12.5 1.0 CD2 C:ZCL15 4.0 14.7 1.0 CD1 C:ZCL15 4.0 13.4 1.0 CG1 A:VAL93 4.2 14.6 0.9 CA A:MET57 4.2 11.1 1.0 CA A:PHE56 4.2 10.7 1.0 CB A:ARG43 4.3 12.5 1.0 CZ A:ARG43 4.4 20.9 1.0 O A:SER54 4.5 13.2 1.0 CG C:ZCL15 4.5 12.7 1.0 CB A:SER55 4.6 14.7 0.3 CB A:SER55 4.6 15.5 0.7 NH2 A:ARG43 4.7 23.5 1.0 CA A:ARG43 4.8 11.8 1.0 CD1 A:ILE33 4.8 15.9 1.0 CG A:MET57 4.9 12.9 1.0 CG2 A:VAL93 5.0 16.8 0.9

Chlorine binding site 2 out of 4 in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl15 b:14.8 occ:1.00 CLE1 C:ZCL15 0.0 14.8 1.0 CE1 C:ZCL15 1.7 14.3 1.0 CZ C:ZCL15 2.7 14.7 1.0 CD1 C:ZCL15 2.7 13.4 1.0 CLZ C:ZCL15 3.1 18.0 1.0 SD A:MET57 3.7 14.2 1.0 CD2 C:LEU11 3.8 15.5 1.0 CB A:MET57 4.0 12.5 1.0 CG1 A:VAL93 4.0 14.6 0.9 CG C:ZCL15 4.0 12.7 1.0 CD1 A:ILE33 4.0 15.9 1.0 CE2 C:ZCL15 4.1 17.1 1.0 CB C:TRP14 4.2 13.8 1.0 CG A:MET57 4.2 12.9 1.0 CE3 C:TRP14 4.2 14.2 1.0 CD2 C:ZCL15 4.6 14.7 1.0 CE A:MET57 4.7 16.8 1.0 CG2 A:VAL93 4.7 16.8 0.9 CG1 A:VAL93 4.8 14.9 0.1 CA C:LEU11 4.9 13.5 1.0 O C:LEU11 4.9 13.7 1.0 CB A:VAL93 5.0 14.6 0.1 CB A:VAL93 5.0 14.8 0.9

Chlorine binding site 3 out of 4 in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl15 b:19.1 occ:1.00 CLZ D:ZCL15 0.0 19.1 1.0 CZ D:ZCL15 1.8 16.9 1.0 CE1 D:ZCL15 2.7 16.3 1.0 CE2 D:ZCL15 2.8 18.7 1.0 CLE1 D:ZCL15 3.2 18.2 1.0 O B:PHE56 3.4 12.9 1.0 C B:PHE56 3.6 10.8 1.0 C B:SER55 3.7 12.4 1.0 CG B:ARG43 3.8 15.2 0.3 N B:PHE56 3.8 10.9 1.0 N B:MET57 3.9 10.3 1.0 CA B:SER55 3.9 13.8 0.4 CA B:SER55 4.0 12.6 0.6 CB B:MET57 4.0 12.6 1.0 CZ B:ARG43 4.0 22.9 0.7 CD2 D:ZCL15 4.0 17.4 1.0 O B:SER55 4.0 15.2 1.0 CZ B:ARG43 4.0 25.3 0.3 NE B:ARG43 4.0 18.6 0.7 CB B:ARG43 4.0 16.6 0.7 CD1 D:ZCL15 4.1 16.4 1.0 NH1 B:ARG43 4.1 23.7 0.7 CG1 B:VAL93 4.2 16.0 1.0 NE B:ARG43 4.2 23.1 0.3 NH1 B:ARG43 4.2 25.3 0.3 O B:SER54 4.2 16.7 1.0 CA B:MET57 4.2 10.9 1.0 CA B:PHE56 4.2 11.1 1.0 CB B:ARG43 4.4 13.2 0.3 NH2 B:ARG43 4.4 25.8 0.3 CD B:ARG43 4.5 19.7 0.3 NH2 B:ARG43 4.5 24.6 0.7 CG D:ZCL15 4.6 15.5 1.0 CB B:SER55 4.6 16.0 0.4 CD B:ARG43 4.7 18.8 0.7 CB B:SER55 4.9 15.7 0.6 CG2 B:VAL93 4.9 17.0 1.0 CA B:ARG43 5.0 13.0 0.3

Chlorine binding site 4 out of 4 in the Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of RPA70N in Complex with A 3,4 Dichlorophenylalanine Atrip Derived Peptide within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl15 b:18.2 occ:1.00 CLE1 D:ZCL15 0.0 18.2 1.0 CE1 D:ZCL15 1.7 16.3 1.0 CZ D:ZCL15 2.7 16.9 1.0 CD1 D:ZCL15 2.7 16.4 1.0 CLZ D:ZCL15 3.2 19.1 1.0 SD B:MET57 3.7 14.4 1.0 CD2 D:LEU11 3.9 17.2 1.0 CB B:MET57 3.9 12.6 1.0 CG D:ZCL15 4.0 15.5 1.0 CE2 D:ZCL15 4.0 18.7 1.0 CG1 B:VAL93 4.1 16.0 1.0 CD1 B:ILE33 4.1 21.0 1.0 CB D:TRP14 4.2 17.8 1.0 CE3 D:TRP14 4.2 16.6 1.0 CG B:MET57 4.2 13.7 1.0 CD2 D:ZCL15 4.5 17.4 1.0 CE B:MET57 4.5 15.9 1.0 CG2 B:VAL93 4.8 17.0 1.0 O D:LEU11 4.9 18.6 1.0 CA D:LEU11 4.9 17.4 1.0 CD2 D:TRP14 4.9 16.7 1.0

A.O.Frank, B.Vangamudi, M.D.Feldkamp, E.M.Souza-Fagundes, J.W.Luzwick, D.Cortez, E.T.Olejniczak, A.G.Waterson, O.W.Rossanese, W.J.Chazin, S.W.Fesik. Discovery of A Potent Stapled Helix Peptide That Binds to the 70N Domain of Replication Protein A. J.Med.Chem. V. 57 2455 2014.
ISSN: ISSN 0022-2623
PubMed: 24491171
DOI: 10.1021/JM401730Y