Chlorine in PDB 4r4i: Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid

The structure of Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid, PDB code: 4r4i 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)	31.13 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.092, 53.545, 53.998, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 19.1

The binding sites of Chlorine atom in the Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid (pdb code 4r4i). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)Methyl)Phenyl)-1-(3,4- Dichlorophenyl)-1H-Pyrazole-3-Carboxylic Acid, PDB code: 4r4i:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)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 Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)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:55.6 occ:0.78 CL3 A:3HV201 0.0 55.6 0.8 C38 A:3HV201 1.7 47.3 1.0 HG12 A:VAL93 2.6 18.7 0.4 C37 A:3HV201 2.7 52.2 1.0 C40 A:3HV201 2.7 35.9 1.0 H371 A:3HV201 2.7 62.6 1.0 HB2 A:SER55 2.8 21.2 0.4 HB3 A:SER55 2.9 21.2 0.4 HA A:SER55 3.1 19.7 0.6 O A:HOH392 3.2 26.2 1.0 CB A:SER55 3.2 17.7 0.4 HA A:SER55 3.3 16.0 0.4 HG22 A:VAL93 3.3 30.1 0.6 CL4 A:3HV201 3.3 28.8 0.5 HB3 A:SER55 3.4 19.1 0.6 CG1 A:VAL93 3.4 15.6 0.4 HG13 A:VAL93 3.6 18.7 0.4 HG11 A:VAL93 3.7 18.7 0.4 O A:ARG92 3.7 18.9 1.0 CA A:SER55 3.8 13.3 0.4 CB A:SER55 3.8 15.9 0.6 CA A:SER55 3.9 16.4 0.6 OG A:SER55 3.9 22.5 0.6 C36 A:3HV201 4.0 64.3 1.0 C42 A:3HV201 4.0 54.3 0.9 HB3 A:ARG91 4.1 21.8 1.0 HA A:VAL93 4.2 15.9 0.6 CG2 A:VAL93 4.2 25.1 0.6 HG A:SER55 4.2 27.0 0.6 HA A:VAL93 4.3 15.9 0.4 HG23 A:VAL93 4.3 30.1 0.6 HD2 A:ARG91 4.3 33.8 1.0 HH21 A:ARG43 4.4 37.8 1.0 NH2 A:ARG43 4.5 31.5 1.0 C35 A:3HV201 4.5 62.7 0.9 OG A:SER55 4.5 19.6 0.4 HG A:SER55 4.6 23.5 0.4 CB A:VAL93 4.6 16.2 0.4 HH22 A:ARG43 4.6 37.8 1.0 C A:ARG92 4.6 15.3 1.0 O A:SER55 4.7 17.3 1.0 H361 A:3HV201 4.7 77.1 1.0 C A:SER55 4.7 16.4 1.0 HG21 A:VAL93 4.7 30.1 0.6 HB A:VAL93 4.7 19.5 0.4 H421 A:3HV201 4.8 65.1 1.0 HB2 A:SER55 4.8 19.1 0.6 N A:SER55 4.8 13.8 1.0 CA A:VAL93 4.8 13.3 0.4 CA A:VAL93 4.9 13.2 0.6 HG13 A:VAL93 4.9 21.7 0.6 CZ A:ARG43 4.9 31.2 1.0 H231 A:3HV201 4.9 77.3 1.0 HD11 A:LEU87 4.9 29.4 1.0 HH21 A:ARG91 4.9 39.5 1.0 CB A:ARG91 4.9 18.2 1.0

Chlorine binding site 2 out of 2 in the Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)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 Structure of RPA70N in Complex with 5-(4-((6-(5-Carboxyfuran-2-Yl)-1- Thioxo-3,4-Dihydroisoquinolin-2(1H)-Yl)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:28.8 occ:0.48 CL4 A:3HV201 0.0 28.8 0.5 C40 A:3HV201 1.7 35.9 1.0 HA A:SER55 2.6 16.0 0.4 C42 A:3HV201 2.6 54.3 0.9 H421 A:3HV201 2.7 65.1 1.0 C38 A:3HV201 2.8 47.3 1.0 HA A:SER55 2.8 19.7 0.6 HG2 A:MET57 2.9 35.3 0.5 HG2 A:MET57 3.0 31.1 0.5 HG12 A:VAL93 3.1 18.7 0.4 HE2 A:MET57 3.1 65.0 0.5 HG3 A:MET57 3.2 31.1 0.5 HG13 A:VAL93 3.3 21.7 0.6 CL3 A:3HV201 3.3 55.6 0.8 HG3 A:ARG43 3.3 18.9 1.0 CA A:SER55 3.4 13.3 0.4 O A:SER55 3.4 17.3 1.0 C A:SER55 3.4 16.4 1.0 CG A:MET57 3.5 25.9 0.5 CA A:SER55 3.5 16.4 0.6 HG22 A:VAL93 3.6 30.1 0.6 CG A:MET57 3.6 29.4 0.5 HG11 A:VAL93 3.6 18.7 0.4 HB2 A:SER55 3.7 21.2 0.4 SD A:MET57 3.7 21.5 0.5 HB A:VAL93 3.7 19.5 0.4 CG1 A:VAL93 3.7 15.6 0.4 HD2 A:ARG43 3.7 26.8 1.0 CE A:MET57 3.8 54.1 0.5 HG3 A:MET57 3.9 35.3 0.5 NE A:ARG43 3.9 22.4 1.0 H231 A:3HV201 3.9 77.3 1.0 O A:SER54 3.9 16.4 1.0 HE A:ARG43 3.9 26.9 1.0 C35 A:3HV201 4.0 62.7 0.9 C37 A:3HV201 4.0 52.2 1.0 CB A:SER55 4.0 17.7 0.4 N A:PHE56 4.1 13.3 1.0 O A:PHE56 4.1 13.4 1.0 CD A:ARG43 4.1 22.3 1.0 CG A:ARG43 4.1 15.8 1.0 SD A:MET57 4.2 29.8 0.5 HB3 A:SER55 4.2 19.1 0.6 CG1 A:VAL93 4.2 18.1 0.6 CB A:VAL93 4.2 16.2 0.4 HA A:VAL93 4.2 15.9 0.6 HE1 A:MET57 4.3 65.0 0.5 C A:PHE56 4.3 13.7 1.0 HB3 A:SER55 4.4 21.2 0.4 HE3 A:MET57 4.4 49.5 0.5 CZ A:ARG43 4.4 31.2 1.0 CG2 A:VAL93 4.4 25.1 0.6 HG11 A:VAL93 4.5 21.7 0.6 HA A:VAL93 4.5 15.9 0.4 H A:PHE56 4.5 16.0 1.0 CB A:SER55 4.5 15.9 0.6 C36 A:3HV201 4.5 64.3 1.0 N A:SER55 4.5 13.8 1.0 HE3 A:MET57 4.6 65.0 0.5 HG13 A:VAL93 4.6 18.7 0.4 C A:SER54 4.7 14.4 1.0 HG21 A:VAL93 4.7 30.1 0.6 HH21 A:ARG43 4.7 37.8 1.0 HG2 A:ARG43 4.7 18.9 1.0 HB2 A:ARG43 4.7 16.8 1.0 CB A:VAL93 4.8 15.0 0.6 CA A:PHE56 4.8 15.2 1.0 N A:MET57 4.8 13.8 1.0 C23 A:3HV201 4.8 64.5 0.9 H371 A:3HV201 4.8 62.6 1.0 NH2 A:ARG43 4.8 31.5 1.0 HG12 A:VAL93 4.8 21.7 0.6 CB A:MET57 4.9 22.6 0.5 CE A:MET57 4.9 41.3 0.5 CB A:MET57 4.9 16.8 0.5 CA A:VAL93 5.0 13.3 0.4 CA A:VAL93 5.0 13.2 0.6

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