Chlorine in PDB 4r4o: Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid

The structure of Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid, PDB code: 4r4o was solved by M.D.Feldkamp, A.G.Waterson, J.P.Kennedy, J.D.Patrone, N.F.Pelz, A.O.Frank, B.Vangamudi, E.M.Sousa-Fagundes, 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)	26.93 / 1.33
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.218, 53.328, 53.992, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 19.5

The binding sites of Chlorine atom in the Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid (pdb code 4r4o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid, PDB code: 4r4o:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid


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 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:20.8 occ:0.92 CL0 A:3HW201 0.0 20.8 0.9 C08 A:3HW201 1.7 23.2 1.0 C07 A:3HW201 2.7 24.7 0.8 C10 A:3HW201 2.7 24.8 1.0 H071 A:3HW201 2.8 29.6 0.7 HA A:SER55 2.8 15.3 0.9 HG13 A:VAL93 3.0 20.5 1.0 HG2 A:MET57 3.0 28.3 1.0 HG3 A:MET57 3.1 28.3 1.0 CL1 A:3HW201 3.1 25.8 0.8 HG3 A:ARG43 3.4 18.6 1.0 CG A:MET57 3.4 23.6 0.9 HG22 A:VAL93 3.4 20.7 1.0 HE A:ARG43 3.6 23.3 1.0 HD2 A:ARG43 3.6 20.9 1.0 CA A:SER55 3.6 12.8 0.2 C A:SER55 3.6 12.7 1.0 CA A:SER55 3.6 12.7 0.8 NE A:ARG43 3.8 19.4 1.0 SD A:MET57 3.8 28.5 0.7 CG1 A:VAL93 3.8 17.1 1.0 HG11 A:VAL93 3.9 20.5 1.0 O A:SER54 3.9 14.8 1.0 O A:SER55 3.9 14.7 1.0 N A:PHE56 3.9 11.4 1.0 C06 A:3HW201 4.0 26.4 0.7 C12 A:3HW201 4.0 25.3 0.8 CD A:ARG43 4.0 17.4 1.0 HB2 A:SER55 4.0 16.6 0.2 HE2 A:MET57 4.1 34.3 1.0 O A:PHE56 4.1 11.6 1.0 CG A:ARG43 4.1 15.5 1.0 H A:PHE56 4.1 13.6 1.0 CG2 A:VAL93 4.2 17.2 1.0 HB3 A:SER55 4.2 17.7 0.8 HG21 A:VAL93 4.2 20.7 1.0 C A:PHE56 4.3 11.3 1.0 CZ A:ARG43 4.3 21.5 1.0 CB A:SER55 4.4 13.8 0.2 HA A:VAL93 4.5 15.6 1.0 C13 A:3HW201 4.5 25.9 0.5 CB A:SER55 4.5 14.7 0.8 HD13 A:ILE33 4.5 38.9 1.0 HG12 A:VAL93 4.5 20.5 1.0 HH21 A:ARG43 4.5 26.6 1.0 CE A:MET57 4.5 28.6 1.0 CB A:VAL93 4.6 15.6 1.0 CA A:PHE56 4.6 11.0 1.0 N A:SER55 4.6 12.3 1.0 NH2 A:ARG43 4.7 22.2 1.0 C A:SER54 4.7 13.5 1.0 HB2 A:ARG43 4.7 16.7 1.0 H121 A:3HW201 4.7 30.4 0.7 N A:MET57 4.8 11.7 1.0 HG2 A:ARG43 4.8 18.6 1.0 CB A:MET57 4.8 18.8 1.0 HA A:PHE56 4.9 13.2 1.0 HD3 A:ARG43 5.0 20.9 1.0 HB3 A:SER55 5.0 16.6 0.2 H381 A:3HW201 5.0 35.5 0.9 HG23 A:VAL93 5.0 20.7 1.0 NH1 A:ARG43 5.0 22.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid


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 5-(4-((4-(5-Carboxyfuran- 2-Yl)Benzyl)Carbamothioyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole- 3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:25.8 occ:0.79 CL1 A:3HW201 0.0 25.8 0.8 C10 A:3HW201 1.7 24.8 1.0 C12 A:3HW201 2.7 25.3 0.8 C08 A:3HW201 2.7 23.2 1.0 H121 A:3HW201 2.8 30.4 0.7 HA A:SER55 2.9 15.3 0.9 HB2 A:SER55 2.9 16.6 0.2 CL0 A:3HW201 3.1 20.8 0.9 HG22 A:VAL93 3.2 20.7 1.0 HB3 A:SER55 3.2 17.7 0.8 OG A:SER55 3.3 16.5 0.8 CB A:SER55 3.5 13.8 0.2 HB3 A:SER55 3.5 16.6 0.2 O A:HOH393 3.5 21.6 1.0 CB A:SER55 3.6 14.7 0.8 HH21 A:ARG43 3.6 26.6 1.0 CA A:SER55 3.6 12.8 0.2 CA A:SER55 3.6 12.7 0.8 HG A:SER55 3.7 19.8 0.8 NH2 A:ARG43 3.7 22.2 1.0 HH22 A:ARG43 3.9 26.6 1.0 C13 A:3HW201 4.0 25.9 0.5 C07 A:3HW201 4.0 24.7 0.8 CG2 A:VAL93 4.1 17.2 1.0 CZ A:ARG43 4.2 21.5 1.0 HD2 A:ARG91 4.2 26.3 1.0 O A:HOH434 4.3 33.1 1.0 HG23 A:VAL93 4.4 20.7 1.0 HE A:ARG43 4.4 23.3 1.0 O A:ARG92 4.4 14.7 1.0 HG21 A:VAL93 4.4 20.7 1.0 HH21 A:ARG91 4.5 32.4 1.0 C06 A:3HW201 4.5 26.4 0.7 HB2 A:SER55 4.5 17.7 0.8 NE A:ARG43 4.5 19.4 1.0 N A:SER55 4.5 12.3 1.0 O A:SER54 4.6 14.8 1.0 HB3 A:ARG91 4.6 20.1 1.0 HA A:VAL93 4.6 15.6 1.0 C A:SER55 4.6 12.7 1.0 HG13 A:VAL93 4.7 20.5 1.0 H131 A:3HW201 4.7 31.1 0.6 H071 A:3HW201 4.8 29.6 0.7 NH2 A:ARG91 4.8 27.0 1.0 OG A:SER55 4.8 14.5 0.2 C A:SER54 4.9 13.5 1.0 NH1 A:ARG43 4.9 22.3 1.0 O A:SER55 4.9 14.7 1.0

A.G.Waterson, J.P.Kennedy, J.D.Patrone, N.F.Pelz, M.D.Feldkamp, A.O.Frank, B.Vangamudi, E.M.Souza-Fagundes, O.W.Rossanese, W.J.Chazin, S.W.Fesik. Diphenylpyrazoles As Replication Protein A Inhibitors. Acs Med.Chem.Lett. 2014.
ISSN: ISSN 1948-5875
DOI: 10.1021/ML5003629