Bromine in PDB 4h2m: Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408

All present enzymatic activity of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408:
2.5.1.31;

The structure of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408, PDB code: 4h2m was solved by W.Zhu, E.Oldfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.46 / 1.78
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	62.830, 68.885, 112.017, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24.2

The binding sites of Bromine atom in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408 (pdb code 4h2m). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408, PDB code: 4h2m:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:63.7 occ:1.00 BRC A:0YV301 0.0 63.7 1.0 CAW A:0YV301 1.9 45.1 1.0 CAL A:0YV301 2.9 44.4 1.0 CAN A:0YV301 2.9 53.4 1.0 CB A:HIS103 3.4 24.8 1.0 CG A:HIS103 3.6 33.5 1.0 OG A:SER55 3.6 43.4 1.0 CG1 A:VAL54 3.8 21.5 1.0 CA A:SER55 3.8 23.1 1.0 CD2 A:HIS103 3.8 39.7 1.0 N A:SER55 4.0 22.0 1.0 CBC A:0YV301 4.2 52.1 1.0 CBA A:0YV301 4.2 46.1 1.0 CB A:SER55 4.2 26.2 1.0 C A:VAL54 4.2 19.9 1.0 CG2 A:VAL105 4.2 19.4 1.0 O A:VAL54 4.3 20.8 1.0 CB A:ALA58 4.3 21.2 1.0 ND1 A:HIS103 4.4 39.5 1.0 NE2 A:HIS103 4.6 38.5 1.0 CB A:VAL54 4.7 20.3 1.0 CAQ A:0YV301 4.7 50.8 1.0 O A:HIS103 4.9 21.3 1.0 CA A:HIS103 4.9 22.4 1.0 CE1 A:HIS103 4.9 39.0 1.0 C A:SER55 5.0 22.1 1.0

Bromine binding site 2 out of 4 in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:0.2 occ:1.00 BRD A:0YV301 0.0 0.2 1.0 CAX A:0YV301 1.9 80.2 1.0 CAO A:0YV301 2.8 73.6 1.0 CAM A:0YV301 2.8 70.3 1.0 CD1 A:PHE89 4.1 59.3 1.0 CBD A:0YV301 4.1 71.6 1.0 CB A:ALA92 4.1 52.4 1.0 CBB A:0YV301 4.2 63.8 1.0 CB A:HIS43 4.4 37.6 1.0 CA A:PHE89 4.5 45.7 1.0 O A:HIS43 4.6 25.9 1.0 CAR A:0YV301 4.7 65.0 1.0 CE1 A:PHE89 4.8 63.3 1.0 CB A:PHE89 4.9 45.0 1.0 C A:HIS43 5.0 29.2 1.0 CG A:PHE89 5.0 61.0 1.0 CG A:HIS43 5.0 41.5 1.0

Bromine binding site 3 out of 4 in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:0.1 occ:1.00 BRC B:0YV301 0.0 0.1 1.0 CAW B:0YV301 1.8 0.4 1.0 CAL B:0YV301 2.8 94.1 1.0 O B:HOH422 2.8 29.1 1.0 CAN B:0YV301 2.9 92.3 1.0 CB B:ALA92 4.0 29.0 1.0 CBA B:0YV301 4.1 87.7 1.0 CBC B:0YV301 4.1 91.8 1.0 O B:HIS43 4.3 29.5 1.0 CD1 B:PHE89 4.3 42.8 1.0 CB B:ALA47 4.4 28.8 1.0 CB B:HIS43 4.5 38.3 1.0 CAQ B:0YV301 4.6 87.0 1.0 CA B:PHE89 4.7 33.6 1.0 CE1 B:PHE89 4.8 42.1 1.0 C B:HIS43 4.8 34.9 1.0 CG B:PHE89 4.9 39.4 1.0 O B:PHE89 5.0 30.1 1.0

Bromine binding site 4 out of 4 in the Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of E. Coli Undecaprenyl Diphosphate Synthase in Complex with Bph-1408 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:68.6 occ:1.00 BRD B:0YV301 0.0 68.6 1.0 CAX B:0YV301 1.9 47.7 1.0 CAO B:0YV301 2.8 61.8 1.0 CAM B:0YV301 2.9 54.6 1.0 CB B:ALA58 3.8 22.6 1.0 CB B:HIS103 3.9 28.2 1.0 CG B:HIS103 4.0 30.7 1.0 CD2 B:HIS103 4.0 31.9 1.0 CG1 B:VAL54 4.1 20.3 1.0 CBD B:0YV301 4.2 65.6 1.0 CA B:SER55 4.2 22.2 1.0 CG2 B:VAL105 4.2 17.4 1.0 CBB B:0YV301 4.2 54.6 1.0 O B:VAL54 4.3 17.3 1.0 OG B:SER55 4.4 30.7 1.0 C B:VAL54 4.4 17.0 1.0 N B:SER55 4.4 18.7 1.0 ND1 B:HIS103 4.7 38.4 1.0 CAR B:0YV301 4.7 58.6 1.0 NE2 B:HIS103 4.8 32.8 1.0 CB B:SER55 4.9 24.6 1.0

W.Zhu, Y.Zhang, W.Sinko, M.E.Hensler, J.Olson, K.J.Molohon, S.Lindert, R.Cao, K.Li, K.Wang, Y.Wang, Y.L.Liu, A.Sankovsky, C.A.De Oliveira, D.A.Mitchell, V.Nizet, J.A.Mccammon, E.Oldfield. Antibacterial Drug Leads Targeting Isoprenoid Biosynthesis. Proc.Natl.Acad.Sci.Usa V. 110 123 2013.
ISSN: ISSN 0027-8424
PubMed: 23248302
DOI: 10.1073/PNAS.1219899110