Bromine in PDB 5e7n: Crystal Structure of RPA70N in Complex with VU0085636

The structure of Crystal Structure of RPA70N in Complex with VU0085636, PDB code: 5e7n was solved by B.A.Gilston, J.D.Patrone, N.F.Pelz, B.S.Bates, E.M.Souza-Fagundes, B.Vangamudi, D.Camper, A.Kuznetsov, C.F.Browning, M.D.Feldkamp, E.T.Olejniczak, O.W.Rossanese, A.G.Waterson, 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)	31.47 / 1.21
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	38.560, 53.260, 54.480, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 21.6

The binding sites of Bromine atom in the Crystal Structure of RPA70N in Complex with VU0085636 (pdb code 5e7n). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total only one binding site of Bromine was determined in the Crystal Structure of RPA70N in Complex with VU0085636, PDB code: 5e7n:

Bromine binding site 1 out of 1 in the Crystal Structure of RPA70N in Complex with VU0085636


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of RPA70N in Complex with VU0085636 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br201 b:39.0 occ:1.00 BR1 A:5KR201 0.0 39.0 1.0 C20 A:5KR201 1.9 36.6 1.0 HG3 A:ARG43 2.7 18.9 1.0 HD2 A:ARG43 2.8 24.1 1.0 C26 A:5KR201 2.9 36.9 1.0 C25 A:5KR201 2.9 39.0 1.0 HG2 A:MET57 2.9 16.3 0.3 HA A:SER55 3.1 16.1 1.0 SD A:MET57 3.2 14.2 0.3 CD A:ARG43 3.3 20.1 1.0 CG A:ARG43 3.4 15.7 1.0 NE A:ARG43 3.4 26.4 1.0 CG A:MET57 3.4 13.6 0.3 HE A:ARG43 3.6 31.7 1.0 HB2 A:ARG43 3.6 15.1 1.0 HG3 A:MET57 3.7 16.3 0.3 HE3 A:MET57 3.7 94.4 0.7 HB2 A:MET57 3.9 17.0 0.7 O A:PHE56 3.9 10.8 1.0 HG12 A:VAL93 3.9 34.9 1.0 CZ A:ARG43 3.9 32.5 1.0 CA A:SER55 4.0 13.4 1.0 CB A:ARG43 4.0 12.6 1.0 C A:SER55 4.0 13.3 1.0 HE2 A:MET57 4.1 94.4 0.7 O A:SER54 4.1 12.7 1.0 HG2 A:ARG43 4.2 18.9 1.0 HH11 A:ARG43 4.2 37.2 1.0 C23 A:5KR201 4.2 37.7 1.0 C24 A:5KR201 4.2 39.7 1.0 HD3 A:ARG43 4.2 24.1 1.0 NH1 A:ARG43 4.3 31.0 1.0 O A:SER55 4.3 15.7 1.0 HG11 A:VAL93 4.3 34.9 1.0 CE A:MET57 4.4 78.6 0.7 C A:PHE56 4.4 10.7 1.0 HA A:ARG43 4.4 11.8 1.0 N A:PHE56 4.4 11.2 1.0 HB A:VAL93 4.5 23.6 1.0 HB2 A:SER55 4.5 22.0 1.0 CG1 A:VAL93 4.5 29.1 1.0 HE2 A:MET57 4.6 94.2 0.3 CE A:MET57 4.6 78.5 0.3 NH2 A:ARG43 4.6 31.8 1.0 C18 A:5KR201 4.7 40.3 1.0 H A:PHE56 4.7 13.5 1.0 CB A:SER55 4.7 18.4 1.0 HH21 A:ARG43 4.8 38.1 1.0 HB3 A:SER55 4.8 22.0 1.0 CB A:MET57 4.8 14.2 0.7 HG12 A:ILE33 4.8 49.8 1.0 CB A:MET57 4.8 13.1 0.3 HE1 A:MET57 4.8 94.4 0.7 HB3 A:ARG43 4.8 15.1 1.0 CA A:ARG43 4.8 9.9 1.0 HH12 A:ARG43 4.9 37.2 1.0 HA A:MET57 4.9 14.8 1.0 N A:MET57 4.9 11.1 1.0 HD11 A:ILE33 4.9 53.0 1.0 C A:SER54 5.0 11.4 1.0 N A:SER55 5.0 11.0 1.0

J.D.Patrone, N.F.Pelz, B.S.Bates, E.M.Souza-Fagundes, B.Vangamudi, D.V.Camper, A.G.Kuznetsov, C.F.Browning, M.D.Feldkamp, A.O.Frank, B.A.Gilston, E.T.Olejniczak, O.W.Rossanese, A.G.Waterson, W.J.Chazin, S.W.Fesik. Identification and Optimization of Anthranilic Acid Based Inhibitors of Replication Protein A. Chemmedchem V. 11 893 2016.
ISSN: ESSN 1860-7187
PubMed: 26748787
DOI: 10.1002/CMDC.201500479