Chlorine in PDB 4r4q: Crystal Structure of RPA70N in Complex with 5-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid

The structure of Crystal Structure of RPA70N in Complex with 5-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid, PDB code: 4r4q 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)	31.16 / 1.35
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.161, 53.934, 53.975, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18.8

The binding sites of Chlorine atom in the Crystal Structure of RPA70N in Complex with 5-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid (pdb code 4r4q). 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-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid, PDB code: 4r4q:
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-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)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-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:18.6 occ:0.65 CL0 A:3HZ201 0.0 18.6 0.7 C08 A:3HZ201 1.7 19.8 0.9 C10 A:3HZ201 2.7 25.4 0.9 C07 A:3HZ201 2.8 25.0 0.9 HA A:SER55 2.8 17.2 0.7 HG22 A:VAL93 2.9 27.0 1.0 HA A:SER55 2.9 18.2 0.3 HG2 A:MET57 2.9 37.8 1.0 H071 A:3HZ201 2.9 30.0 1.0 HG13 A:VAL93 3.1 30.1 1.0 CL1 A:3HZ201 3.2 24.5 0.7 HG3 A:MET57 3.3 37.8 1.0 CG A:MET57 3.3 31.5 1.0 SD A:MET57 3.4 42.5 1.0 HB2 A:SER55 3.5 22.7 0.7 O A:SER55 3.5 18.2 1.0 CA A:SER55 3.5 14.4 0.7 HG3 A:ARG43 3.6 18.4 1.0 HB3 A:SER55 3.6 23.3 0.3 CA A:SER55 3.6 15.2 0.3 C A:SER55 3.6 13.9 1.0 CG2 A:VAL93 3.7 22.5 0.9 HG21 A:VAL93 3.7 27.0 0.9 HE A:ARG43 3.7 24.9 1.0 HD2 A:ARG43 3.8 23.1 1.0 CG1 A:VAL93 3.8 25.1 1.0 NE A:ARG43 3.8 20.8 1.0 HG11 A:VAL93 3.9 30.1 1.0 CB A:SER55 4.0 18.9 0.7 C06 A:3HZ201 4.0 20.4 0.6 C12 A:3HZ201 4.0 27.6 0.9 HE1 A:MET57 4.0 41.4 1.0 CB A:SER55 4.1 19.4 0.3 CD A:ARG43 4.2 19.2 1.0 HA A:VAL93 4.2 18.2 1.0 CZ A:ARG43 4.2 22.7 1.0 CB A:VAL93 4.3 20.7 1.0 HB3 A:SER55 4.3 22.7 0.7 CG A:ARG43 4.3 15.3 1.0 N A:PHE56 4.3 12.8 1.0 O A:PHE56 4.3 13.7 1.0 CE A:MET57 4.4 34.5 1.0 HG23 A:VAL93 4.4 27.0 0.9 O A:SER54 4.4 15.6 1.0 HH11 A:ARG43 4.4 29.9 1.0 C13 A:3HZ201 4.5 25.3 0.7 C A:PHE56 4.5 13.1 1.0 NH1 A:ARG43 4.5 24.9 1.0 HG12 A:VAL93 4.6 30.1 1.0 H A:PHE56 4.8 15.4 1.0 HB2 A:SER55 4.8 23.3 0.3 H121 A:3HZ201 4.8 33.2 0.8 CB A:MET57 4.8 21.8 1.0 CA A:VAL93 4.8 15.1 1.0 N A:SER55 4.8 14.3 1.0 HD11 A:ILE33 4.9 41.4 1.0 HE3 A:MET57 4.9 41.4 1.0 NH2 A:ARG43 4.9 27.3 1.0 HG2 A:ARG43 5.0 18.4 1.0 HB2 A:ARG43 5.0 17.9 1.0 CA A:PHE56 5.0 12.5 1.0 N A:MET57 5.0 13.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of RPA70N in Complex with 5-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)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-(3-((N-(4-(5- Carboxyfuran-2-Yl)Benzyl)Acetamido)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:24.5 occ:0.70 CL1 A:3HZ201 0.0 24.5 0.7 C10 A:3HZ201 1.7 25.4 0.9 C08 A:3HZ201 2.7 19.8 0.9 HB3 A:SER55 2.7 23.3 0.3 C12 A:3HZ201 2.7 27.6 0.9 H121 A:3HZ201 2.8 33.2 0.8 HB2 A:SER55 2.9 22.7 0.7 HG22 A:VAL93 3.0 27.0 1.0 HB3 A:SER55 3.0 22.7 0.7 CL0 A:3HZ201 3.2 18.6 0.7 CB A:SER55 3.4 18.9 0.7 HA A:SER55 3.4 18.2 0.3 HD2 A:ARG91 3.5 36.6 1.0 CB A:SER55 3.5 19.4 0.3 HA A:SER55 3.5 17.2 0.7 OG A:SER55 3.6 21.5 0.3 HG A:SER55 3.7 25.8 0.3 O A:HOH345 3.7 31.0 1.0 HB3 A:ARG91 3.7 28.3 1.0 CG2 A:VAL93 3.8 22.5 0.9 HH11 A:ARG43 3.8 29.9 1.0 HG23 A:VAL93 3.8 27.0 0.9 NH1 A:ARG43 3.8 24.9 1.0 HH12 A:ARG43 3.9 29.9 1.0 CA A:SER55 4.0 14.4 0.7 C13 A:3HZ201 4.0 25.3 0.7 CA A:SER55 4.0 15.2 0.3 C07 A:3HZ201 4.1 25.0 0.9 HD11 A:LEU87 4.1 25.4 1.0 HG21 A:VAL93 4.1 27.0 0.9 O A:ARG92 4.2 20.7 1.0 HB2 A:SER55 4.3 23.3 0.3 HH21 A:ARG91 4.3 46.9 1.0 CD A:ARG91 4.3 30.5 1.0 CZ A:ARG43 4.4 22.7 1.0 HA A:VAL93 4.4 18.2 1.0 NH2 A:ARG91 4.5 39.1 1.0 NE A:ARG91 4.5 32.9 1.0 C06 A:3HZ201 4.5 20.4 0.6 HD12 A:LEU87 4.6 25.4 1.0 CB A:ARG91 4.6 23.6 1.0 OG A:SER55 4.6 20.3 0.7 CZ A:ARG91 4.6 35.8 0.0 HG A:SER55 4.7 24.4 0.7 HB2 A:ARG91 4.7 28.3 1.0 HE A:ARG43 4.7 24.9 1.0 H131 A:3HZ201 4.8 30.3 0.8 CD1 A:LEU87 4.8 21.2 1.0 NE A:ARG43 4.8 20.8 1.0 H071 A:3HZ201 4.8 30.0 1.0 O A:SER55 4.9 18.2 1.0 C A:SER55 4.9 13.9 1.0 HH22 A:ARG91 4.9 46.9 1.0 HE A:ARG91 4.9 39.4 1.0 CB A:VAL93 5.0 20.7 1.0 NH2 A:ARG43 5.0 27.3 1.0 HG13 A:VAL93 5.0 30.1 1.0 C A:ARG92 5.0 16.8 1.0 CG A:ARG91 5.0 27.9 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