Chlorine in PDB 4r4c: Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3- Carboxylic Acid

The structure of Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3- Carboxylic Acid, PDB code: 4r4c 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)	31.09 / 1.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.070, 53.864, 53.977, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 18.9

The binding sites of Chlorine atom in the Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3- Carboxylic Acid (pdb code 4r4c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H-Pyrazole-3- Carboxylic Acid, PDB code: 4r4c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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:18.2 occ:0.84 CL1 A:3HS201 0.0 18.2 0.8 C08 A:3HS201 1.7 20.0 0.9 C07 A:3HS201 2.7 22.7 1.0 C10 A:3HS201 2.7 22.2 0.7 HA A:SER55 2.7 15.9 0.3 HA A:SER55 2.8 15.6 0.7 H071 A:3HS201 2.8 27.3 1.0 HG12 A:VAL93 2.9 19.7 0.5 HG3 A:MET57 2.9 18.3 0.6 HE2 A:MET57 2.9 25.9 0.6 HG13 A:VAL93 2.9 19.0 0.5 HG2 A:MET57 2.9 19.0 0.4 CL2 A:3HS201 3.2 23.0 0.8 HG11 A:VAL93 3.4 19.7 0.5 C A:SER55 3.5 13.9 1.0 CA A:SER55 3.5 13.2 0.3 HG3 A:ARG43 3.5 16.7 1.0 CG1 A:VAL93 3.5 16.4 0.5 CG A:MET57 3.5 15.8 0.4 CA A:SER55 3.5 13.0 0.7 SD A:MET57 3.6 16.7 0.4 HB A:VAL93 3.6 18.1 0.5 HG22 A:VAL93 3.6 20.7 0.5 O A:SER55 3.6 17.1 1.0 HG3 A:MET57 3.7 19.0 0.4 HE A:ARG43 3.7 22.1 1.0 CE A:MET57 3.8 21.6 0.6 CG A:MET57 3.8 15.3 0.6 HD2 A:ARG43 3.8 20.1 1.0 CG1 A:VAL93 3.8 15.9 0.5 HB2 A:SER55 3.8 18.5 0.3 NE A:ARG43 3.9 18.4 1.0 C06 A:3HS201 4.0 22.8 0.7 O A:SER54 4.0 16.2 1.0 HG11 A:VAL93 4.0 19.0 0.5 C12 A:3HS201 4.0 29.1 0.8 N A:PHE56 4.0 12.7 1.0 HB3 A:SER55 4.1 20.2 0.7 CB A:VAL93 4.1 15.1 0.5 SD A:MET57 4.1 19.9 0.6 CD A:ARG43 4.2 16.8 1.0 CB A:SER55 4.2 15.4 0.3 O A:PHE56 4.2 11.4 1.0 HA A:VAL93 4.2 17.0 0.5 HG2 A:MET57 4.2 18.3 0.6 CG A:ARG43 4.3 13.9 1.0 HE3 A:MET57 4.3 25.9 0.6 H A:PHE56 4.3 15.2 1.0 C A:PHE56 4.3 12.0 1.0 HE1 A:MET57 4.4 25.9 0.6 HG13 A:VAL93 4.4 19.7 0.5 CZ A:ARG43 4.4 20.4 1.0 HE2 A:MET57 4.4 19.0 0.4 HA A:VAL93 4.4 16.7 0.5 CG2 A:VAL93 4.4 17.2 0.5 HG12 A:VAL93 4.4 19.0 0.5 CB A:SER55 4.4 16.8 0.7 HB3 A:SER55 4.5 18.5 0.3 C13 A:3HS201 4.5 33.7 0.9 HG21 A:VAL93 4.6 20.7 0.5 CB A:VAL93 4.6 15.9 0.5 HH21 A:ARG43 4.6 28.7 1.0 N A:SER55 4.6 12.3 1.0 HB2 A:MET57 4.6 17.5 0.6 CE A:MET57 4.7 15.8 0.4 CA A:PHE56 4.7 12.0 1.0 NH2 A:ARG43 4.7 23.9 1.0 C A:SER54 4.7 12.9 1.0 H121 A:3HS201 4.8 35.0 0.7 N A:MET57 4.8 12.1 1.0 CB A:MET57 4.8 14.6 0.6 CA A:VAL93 4.8 13.9 0.5 HA A:PHE56 4.9 14.4 1.0 CB A:MET57 4.9 14.6 0.4 CA A:VAL93 4.9 14.2 0.5 HG2 A:ARG43 4.9 16.7 1.0 HB2 A:ARG43 4.9 16.7 1.0 H A:VAL94 5.0 15.3 1.0

Chlorine binding site 2 out of 3 in the Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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:23.0 occ:0.75 CL2 A:3HS201 0.0 23.0 0.8 C10 A:3HS201 1.7 22.2 0.7 C12 A:3HS201 2.7 29.1 0.8 C08 A:3HS201 2.7 20.0 0.9 H121 A:3HS201 2.8 35.0 0.7 HG12 A:VAL93 2.8 19.7 0.5 HA A:SER55 2.9 15.6 0.7 HB3 A:SER55 3.0 18.5 0.3 HA A:SER55 3.0 15.9 0.3 HB2 A:SER55 3.1 18.5 0.3 CL1 A:3HS201 3.2 18.2 0.8 HB3 A:SER55 3.3 20.2 0.7 CB A:SER55 3.4 15.4 0.3 O A:HOH314 3.4 20.6 1.0 OG A:SER55 3.5 19.7 0.7 HG22 A:VAL93 3.6 20.7 0.5 CG1 A:VAL93 3.6 16.4 0.5 CB A:SER55 3.6 16.8 0.7 CA A:SER55 3.7 13.2 0.3 HH21 A:ARG43 3.7 28.7 1.0 CA A:SER55 3.7 13.0 0.7 HG13 A:VAL93 3.8 19.7 0.5 NH2 A:ARG43 3.9 23.9 1.0 HG11 A:VAL93 3.9 19.7 0.5 C13 A:3HS201 4.0 33.7 0.9 HH22 A:ARG43 4.0 28.7 1.0 C07 A:3HS201 4.0 22.7 1.0 HD2 A:ARG91 4.0 27.4 1.0 HG A:SER55 4.0 23.6 0.7 O A:ARG92 4.2 17.2 1.0 HB3 A:ARG91 4.3 21.7 1.0 CZ A:ARG43 4.4 20.4 1.0 O A:HOH351 4.4 32.2 1.0 HA A:VAL93 4.5 17.0 0.5 C06 A:3HS201 4.5 22.8 0.7 CG2 A:VAL93 4.5 17.2 0.5 HA A:VAL93 4.5 16.7 0.5 HE A:ARG43 4.6 22.1 1.0 HH21 A:ARG91 4.6 34.6 1.0 HB2 A:SER55 4.6 20.2 0.7 N A:SER55 4.6 12.3 1.0 C A:SER55 4.7 13.9 1.0 HG A:SER54 4.7 29.0 1.0 HG13 A:VAL93 4.7 19.0 0.5 NE A:ARG43 4.7 18.4 1.0 O A:SER54 4.7 16.2 1.0 OG A:SER55 4.7 15.7 0.3 H131 A:3HS201 4.7 40.4 0.9 H071 A:3HS201 4.8 27.3 1.0 O A:SER55 4.8 17.1 1.0 HG23 A:VAL93 4.8 20.7 0.5 CB A:VAL93 4.9 15.1 0.5 HD11 A:LEU87 4.9 21.4 1.0 NH2 A:ARG91 4.9 28.8 1.0 CD A:ARG91 4.9 22.9 1.0 O A:HOH427 4.9 30.9 1.0 HG21 A:VAL93 5.0 20.7 0.5 HB A:VAL93 5.0 18.1 0.5 C A:SER54 5.0 12.9 1.0

Chlorine binding site 3 out of 3 in the Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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 3 of Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran-2-Yl)-2- Chlorobenzamido)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:27.5 occ:0.73 CL3 A:3HS201 0.0 27.5 0.7 C35 A:3HS201 1.7 19.1 0.8 C34 A:3HS201 2.7 23.8 0.9 C22 A:3HS201 2.7 21.6 0.9 H341 A:3HS201 2.8 28.5 0.9 H201 A:3HS201 3.0 27.4 0.8 C21 A:3HS201 3.1 20.3 0.8 HE1 A:MET57 3.1 25.9 0.6 N20 A:3HS201 3.2 22.9 0.9 HE3 A:MET57 3.2 25.9 0.6 H171 A:3HS201 3.3 24.8 0.6 HE3 A:MET57 3.4 19.0 0.4 CE A:MET57 3.5 21.6 0.6 HE2 A:MET57 3.6 19.0 0.4 NE A:ARG41 3.7 27.4 1.0 HE A:ARG41 3.7 32.8 1.0 HD2 A:ARG41 3.8 44.8 1.0 C17 A:3HS201 3.8 20.7 0.5 SD A:MET57 3.8 19.9 0.6 CZ A:ARG41 3.9 20.3 1.0 O37 A:3HS201 3.9 20.3 0.7 CE A:MET57 3.9 15.8 0.4 HG2 A:ARG41 3.9 42.2 1.0 HG3 A:MET57 4.0 19.0 0.4 C25 A:3HS201 4.0 21.4 0.9 C23 A:3HS201 4.0 21.7 1.0 HD12 A:ILE95 4.0 25.0 1.0 O A:HOH425 4.1 55.3 1.0 HD11 A:ILE95 4.1 25.0 1.0 HH21 A:ARG41 4.2 35.0 1.0 O A:HOH429 4.2 50.8 1.0 NH2 A:ARG41 4.2 29.1 1.0 CD A:ARG41 4.2 37.3 1.0 C19 A:3HS201 4.3 22.4 0.9 C18 A:3HS201 4.3 20.2 0.8 HB3 A:MET57 4.4 17.5 0.4 HE2 A:MET57 4.4 25.9 0.6 NH1 A:ARG41 4.5 20.1 1.0 C24 A:3HS201 4.5 18.2 0.6 HB3 A:MET57 4.5 17.5 0.6 HE1 A:MET57 4.5 19.0 0.4 C16 A:3HS201 4.5 29.7 0.9 CD1 A:ILE95 4.6 20.9 1.0 CG A:ARG41 4.6 35.2 1.0 H161 A:3HS201 4.6 35.6 0.9 HH22 A:ARG41 4.6 35.0 1.0 HB2 A:MET57 4.7 17.5 0.6 HH11 A:ARG41 4.7 24.1 1.0 HB2 A:MET57 4.7 17.5 0.4 CG A:MET57 4.7 15.8 0.4 HG11 A:VAL93 4.8 19.0 0.5 H231 A:3HS201 4.8 26.1 1.0 H191 A:3HS201 4.8 26.9 0.9 CB A:MET57 4.9 14.6 0.4 H192 A:3HS201 4.9 26.9 0.9 HH12 A:ARG41 4.9 24.1 1.0 CB A:MET57 5.0 14.6 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