Chlorine in PDB 4r4t: Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Phenylthioamido)Methyl)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)Phenylthioamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H- Pyrazole-3-Carboxylic Acid, PDB code: 4r4t 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)	27.01 / 1.28
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.190, 53.920, 54.120, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 17.5

The binding sites of Chlorine atom in the Crystal Structure of RPA70N in Complex with 5-(4-((4-(5-Carboxyfuran- 2-Yl)Phenylthioamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H- Pyrazole-3-Carboxylic Acid (pdb code 4r4t). 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)Phenylthioamido)Methyl)Phenyl)-1-(3,4-Dichlorophenyl)-1H- Pyrazole-3-Carboxylic Acid, PDB code: 4r4t:
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)Phenylthioamido)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-(4-((4-(5-Carboxyfuran- 2-Yl)Phenylthioamido)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:1.00 CL6 A:3J0201 0.0 24.5 1.0 C33 A:3J0201 1.7 22.3 1.0 C32 A:3J0201 2.7 19.1 1.0 C34 A:3J0201 2.7 24.5 1.0 HA A:SER55 2.9 14.6 1.0 CL7 A:3J0201 3.1 19.7 1.0 HB3 A:SER55 3.2 23.6 1.0 HG22 A:VAL93 3.3 22.2 1.0 OG A:SER55 3.4 24.4 1.0 O A:HOH316 3.5 24.3 1.0 CB A:SER55 3.6 19.7 1.0 CA A:SER55 3.7 12.2 1.0 HH21 A:ARG43 3.7 26.6 1.0 HG A:SER55 3.8 29.3 1.0 NH2 A:ARG43 3.8 22.2 1.0 HH22 A:ARG43 4.0 26.6 1.0 C31 A:3J0201 4.0 19.6 1.0 C35 A:3J0201 4.0 25.3 1.0 HD2 A:ARG91 4.0 27.4 1.0 CG2 A:VAL93 4.2 18.5 1.0 O A:HOH386 4.2 48.0 1.0 O A:ARG92 4.3 17.0 1.0 CZ A:ARG43 4.3 19.5 1.0 HB3 A:ARG91 4.4 20.3 1.0 HG23 A:VAL93 4.4 22.2 1.0 C30 A:3J0201 4.5 23.1 1.0 HA A:VAL93 4.5 16.6 1.0 HH21 A:ARG91 4.5 37.7 1.0 HG21 A:VAL93 4.6 22.2 1.0 HB2 A:SER55 4.6 23.6 1.0 HE A:ARG43 4.6 21.3 1.0 C A:SER55 4.6 12.0 1.0 N A:SER55 4.7 12.6 1.0 O A:SER54 4.7 14.2 1.0 NE A:ARG43 4.7 17.7 1.0 HG13 A:VAL93 4.7 22.6 1.0 O A:SER55 4.8 17.3 1.0 NH2 A:ARG91 4.9 31.4 1.0 CD A:ARG91 5.0 22.8 1.0 C A:SER54 5.0 11.6 1.0 O A:HOH371 5.0 47.3 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)Phenylthioamido)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-(4-((4-(5-Carboxyfuran- 2-Yl)Phenylthioamido)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:19.7 occ:1.00 CL7 A:3J0201 0.0 19.7 1.0 C32 A:3J0201 1.7 19.1 1.0 C31 A:3J0201 2.7 19.6 1.0 C33 A:3J0201 2.7 22.3 1.0 HA A:SER55 2.9 14.6 1.0 HG3 A:MET57 2.9 20.5 1.0 HG13 A:VAL93 3.0 22.6 1.0 CL6 A:3J0201 3.1 24.5 1.0 HE1 A:MET57 3.4 28.2 1.0 HG22 A:VAL93 3.4 22.2 1.0 HG3 A:ARG43 3.5 16.9 1.0 C A:SER55 3.5 12.0 1.0 CA A:SER55 3.6 12.2 1.0 O A:SER55 3.8 17.3 1.0 HE A:ARG43 3.8 21.3 1.0 CG A:MET57 3.8 17.1 1.0 HD2 A:ARG43 3.8 18.4 1.0 CG1 A:VAL93 3.8 18.8 1.0 NE A:ARG43 3.9 17.7 1.0 HG11 A:VAL93 4.0 22.6 1.0 C30 A:3J0201 4.0 23.1 1.0 N A:PHE56 4.0 11.6 1.0 O A:SER54 4.0 14.2 1.0 C34 A:3J0201 4.0 24.5 1.0 HB3 A:SER55 4.1 23.6 1.0 CD A:ARG43 4.2 15.4 1.0 CG2 A:VAL93 4.2 18.5 1.0 O A:PHE56 4.2 11.7 1.0 CE A:MET57 4.2 23.5 1.0 HG2 A:MET57 4.2 20.5 1.0 CG A:ARG43 4.2 14.1 1.0 H A:PHE56 4.3 13.9 1.0 C A:PHE56 4.3 11.8 1.0 HG21 A:VAL93 4.3 22.2 1.0 HA A:VAL93 4.3 16.6 1.0 SD A:MET57 4.3 21.9 1.0 CZ A:ARG43 4.4 19.5 1.0 CB A:SER55 4.4 19.7 1.0 HG12 A:VAL93 4.5 22.6 1.0 C35 A:3J0201 4.5 25.3 1.0 CB A:VAL93 4.5 16.6 1.0 HH21 A:ARG43 4.6 26.6 1.0 CA A:PHE56 4.6 10.8 1.0 NH2 A:ARG43 4.7 22.2 1.0 N A:SER55 4.7 12.6 1.0 N A:MET57 4.7 12.1 1.0 HE2 A:MET57 4.7 28.2 1.0 HB2 A:MET57 4.7 22.4 1.0 C A:SER54 4.8 11.6 1.0 HE3 A:MET57 4.8 28.2 1.0 HA A:PHE56 4.8 12.9 1.0 CB A:MET57 4.8 18.7 1.0 HG2 A:ARG43 4.9 16.9 1.0 HB2 A:ARG43 4.9 15.4 1.0 CA A:VAL93 4.9 13.9 1.0 H A:MET57 5.0 14.5 1.0 HG23 A:VAL93 5.0 22.2 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