Bromine in PDB 2a9w: E. Coli Ts Complexed with Dump and Inhibitor GA9

All present enzymatic activity of E. Coli Ts Complexed with Dump and Inhibitor GA9:
2.1.1.45;

The structure of E. Coli Ts Complexed with Dump and Inhibitor GA9, PDB code: 2a9w was solved by J.S.Finer-Moore, A.C.Anderson, R.H.O'neil, M.P.Costi, S.Ferrari, J.Krucinski, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.50 / 1.65
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	186.600, 186.600, 114.200, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 22.6

The structure of E. Coli Ts Complexed with Dump and Inhibitor GA9 also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Bromine atom in the E. Coli Ts Complexed with Dump and Inhibitor GA9 (pdb code 2a9w). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 18 binding sites of Bromine where determined in the E. Coli Ts Complexed with Dump and Inhibitor GA9, PDB code: 2a9w:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:39.0 occ:0.43 BR1 A:GA91320 0.0 39.0 0.4 C15 A:GA91320 1.8 45.3 0.4 C17 A:GA91320 1.9 44.1 0.4 C18 A:GA91320 2.8 44.2 0.4 C14 A:GA91320 2.8 46.3 0.4 C16 A:GA91320 2.8 45.3 0.4 C16 A:GA91320 3.0 43.7 0.4 O3 A:GA91320 3.1 46.1 0.4 O3 A:GA91320 3.3 44.7 0.4 O A:HOH1885 3.5 31.8 1.0 CE2 A:PHE176 3.6 24.9 1.0 CB A:SER54 3.7 22.6 1.0 O A:HIS51 3.7 30.9 1.0 CD2 A:PHE176 3.8 23.4 1.0 C1 A:GOL1804 4.1 51.7 0.5 OG A:SER54 4.1 25.1 1.0 O2 A:GOL1804 4.1 51.9 0.5 C13 A:GA91320 4.1 44.9 0.4 C17 A:GA91320 4.2 46.5 0.4 C13 A:GA91320 4.2 48.7 0.4 C15 A:GA91320 4.3 44.0 0.4 C2 A:GOL1804 4.5 52.0 0.5 CG1 A:ILE55 4.6 22.8 1.0 C18 A:GA91320 4.7 47.4 0.4 C14 A:GA91320 4.7 44.1 0.4 C A:HIS51 4.8 29.3 1.0 CA A:SER54 4.8 20.5 1.0 N A:SER54 4.9 20.6 1.0 C9 A:GA91320 4.9 47.6 0.4 CZ A:PHE176 4.9 25.8 1.0 N A:ILE55 4.9 19.6 1.0 CB A:HIS51 4.9 33.0 1.0 C9 A:GA91320 5.0 53.0 0.4

Bromine binding site 2 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:39.7 occ:0.44 BR1 A:GA91320 0.0 39.7 0.4 C15 A:GA91320 1.8 44.0 0.4 C17 A:GA91320 1.9 46.5 0.4 C18 A:GA91320 2.7 47.4 0.4 C16 A:GA91320 2.8 43.7 0.4 C14 A:GA91320 2.8 44.1 0.4 C16 A:GA91320 3.0 45.3 0.4 O A:HOH1842 3.1 33.1 1.0 O3 A:GA91320 3.1 44.7 0.4 O3 A:GA91320 3.3 46.1 0.4 OG1 A:THR78 3.7 19.7 1.0 O A:HOH1868 3.7 42.5 1.0 C13 A:GA91320 4.1 48.7 0.4 C17 A:GA91320 4.1 44.1 0.4 C13 A:GA91320 4.2 44.9 0.4 C15 A:GA91320 4.2 45.3 0.4 C14 A:GA91320 4.6 46.3 0.4 C18 A:GA91320 4.7 44.2 0.4 CG2 A:ILE79 4.7 22.5 1.0 NH2 A:ARG53 4.7 27.6 0.5 OG A:SER54 4.8 25.1 1.0

Bromine binding site 3 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:46.1 occ:0.43 BR2 A:GA91320 0.0 46.1 0.4 C23 A:GA91320 1.8 41.3 0.4 C21 A:GA91320 1.9 48.4 0.4 C24 A:GA91320 2.7 42.2 0.4 C22 A:GA91320 2.8 40.3 0.4 C20 A:GA91320 2.8 48.8 0.4 C22 A:GA91320 2.9 48.3 0.4 O4 A:GA91320 3.1 39.6 0.4 O4 A:GA91320 3.1 47.8 0.4 O A:HOH1943 3.9 62.1 1.0 C19 A:GA91320 4.0 43.5 0.4 C21 A:GA91320 4.0 40.2 0.4 C23 A:GA91320 4.2 48.9 0.4 C19 A:GA91320 4.2 49.7 0.4 C20 A:GA91320 4.5 41.4 0.4 C24 A:GA91320 4.7 49.1 0.4

Bromine binding site 4 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1320 b:34.1 occ:0.44 BR2 A:GA91320 0.0 34.1 0.4 C21 A:GA91320 1.9 40.2 0.4 C23 A:GA91320 1.9 48.9 0.4 C22 A:GA91320 2.7 48.3 0.4 C22 A:GA91320 2.8 40.3 0.4 O4 A:GA91320 2.8 47.8 0.4 C20 A:GA91320 2.9 41.4 0.4 C24 A:GA91320 3.0 49.1 0.4 O4 A:GA91320 3.1 39.6 0.4 O A:ALA260 3.6 31.0 1.0 CG1 A:VAL262 3.7 22.6 1.0 CG2 A:VAL262 3.8 21.1 1.0 C21 A:GA91320 4.1 48.4 0.4 C23 A:GA91320 4.1 41.3 0.4 C19 A:GA91320 4.2 43.5 0.4 CD1 A:LEU172 4.3 28.6 1.0 C19 A:GA91320 4.3 49.7 0.4 N A:VAL262 4.3 21.5 1.0 CB A:VAL262 4.3 21.8 1.0 CA A:PRO261 4.5 23.7 1.0 C A:PRO261 4.6 23.0 1.0 C A:ALA260 4.7 28.8 1.0 C20 A:GA91320 4.7 48.8 0.4 C24 A:GA91320 4.7 42.2 0.4 CA A:VAL262 5.0 20.1 1.0

Bromine binding site 5 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1321 b:38.6 occ:0.42 BR1 B:GA91321 0.0 38.6 0.4 C15 B:GA91321 1.8 44.6 0.4 C17 B:GA91321 2.0 42.0 0.5 C14 B:GA91321 2.8 45.5 0.4 C16 B:GA91321 2.8 44.5 0.4 C18 B:GA91321 2.9 42.2 0.5 C16 B:GA91321 3.1 41.6 0.5 O3 B:GA91321 3.1 45.4 0.4 O3 B:GA91321 3.4 42.6 0.5 O B:HOH1869 3.4 36.4 1.0 CE2 B:PHE176 3.6 27.5 1.0 CB B:SER54 3.7 22.5 1.0 O B:HIS51 3.8 32.1 1.0 CD2 B:PHE176 3.8 24.4 1.0 C1 B:GOL1802 4.2 52.6 0.5 C17 B:GA91321 4.2 45.3 0.4 C13 B:GA91321 4.2 47.6 0.4 O2 B:GOL1802 4.2 53.9 0.5 OG B:SER54 4.2 24.4 1.0 C13 B:GA91321 4.2 43.0 0.5 C15 B:GA91321 4.4 41.6 0.5 C2 B:GOL1802 4.6 52.9 0.5 CG1 B:ILE55 4.6 22.1 1.0 C18 B:GA91321 4.7 46.0 0.4 C B:HIS51 4.8 30.5 1.0 C14 B:GA91321 4.8 41.8 0.5 CA B:SER54 4.8 20.7 1.0 CB B:HIS51 4.9 32.7 1.0 CZ B:PHE176 4.9 26.1 1.0 N B:SER54 4.9 20.6 1.0 N B:ILE55 4.9 19.8 1.0 C9 B:GA91321 4.9 45.5 0.5 C9 B:GA91321 4.9 52.0 0.4

Bromine binding site 6 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1321 b:38.4 occ:0.46 BR1 B:GA91321 0.0 38.4 0.5 C15 B:GA91321 1.8 41.6 0.5 C17 B:GA91321 1.9 45.3 0.4 C18 B:GA91321 2.7 46.0 0.4 C14 B:GA91321 2.8 41.8 0.5 C16 B:GA91321 2.8 41.6 0.5 C16 B:GA91321 3.1 44.5 0.4 O3 B:GA91321 3.1 42.6 0.5 O B:HOH1836 3.1 29.9 1.0 O3 B:GA91321 3.4 45.4 0.4 O B:HOH1908 3.5 41.1 1.0 OG1 B:THR78 3.6 20.5 1.0 C13 B:GA91321 4.1 47.6 0.4 C17 B:GA91321 4.1 42.0 0.5 C13 B:GA91321 4.2 43.0 0.5 C15 B:GA91321 4.3 44.6 0.4 CG2 B:ILE79 4.6 22.8 1.0 C18 B:GA91321 4.7 42.2 0.5 C14 B:GA91321 4.7 45.5 0.4 OG B:SER54 4.8 24.4 1.0

Bromine binding site 7 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1321 b:43.0 occ:0.42 BR2 B:GA91321 0.0 43.0 0.4 C23 B:GA91321 1.8 40.5 0.5 C21 B:GA91321 1.9 46.5 0.4 C24 B:GA91321 2.7 40.9 0.5 C22 B:GA91321 2.7 39.2 0.5 C20 B:GA91321 2.8 47.0 0.4 C22 B:GA91321 2.9 46.4 0.4 O4 B:GA91321 3.0 40.1 0.5 O4 B:GA91321 3.1 46.6 0.4 C21 B:GA91321 4.0 39.0 0.5 C19 B:GA91321 4.1 42.0 0.5 C23 B:GA91321 4.2 47.1 0.4 C19 B:GA91321 4.2 48.2 0.4 C20 B:GA91321 4.5 39.9 0.5 C24 B:GA91321 4.7 47.5 0.4

Bromine binding site 8 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1321 b:33.7 occ:0.46 BR2 B:GA91321 0.0 33.7 0.5 C21 B:GA91321 1.8 39.0 0.5 C23 B:GA91321 1.9 47.1 0.4 C22 B:GA91321 2.7 46.4 0.4 O4 B:GA91321 2.8 46.6 0.4 C22 B:GA91321 2.8 39.2 0.5 C20 B:GA91321 2.9 39.9 0.5 C24 B:GA91321 3.0 47.5 0.4 O4 B:GA91321 3.1 40.1 0.5 O B:ALA260 3.5 30.0 1.0 CG1 B:VAL262 3.6 24.5 1.0 CG2 B:VAL262 3.8 23.6 1.0 C21 B:GA91321 4.1 46.5 0.4 C23 B:GA91321 4.1 40.5 0.5 C19 B:GA91321 4.2 42.0 0.5 N B:VAL262 4.2 22.6 1.0 CD1 B:LEU172 4.3 28.2 1.0 CB B:VAL262 4.3 23.7 1.0 C19 B:GA91321 4.3 48.2 0.4 CA B:PRO261 4.5 23.6 1.0 C B:PRO261 4.5 23.4 1.0 C B:ALA260 4.6 28.0 1.0 C24 B:GA91321 4.7 40.9 0.5 C20 B:GA91321 4.7 47.0 0.4 CA B:VAL262 4.9 22.0 1.0

Bromine binding site 9 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1819 b:46.7 occ:0.35 BR1 B:2BR1819 0.0 46.7 0.3 C17 B:2BR1819 1.7 49.0 0.3 C15 B:2BR1819 1.8 46.5 0.3 C18 B:2BR1819 2.4 49.0 0.3 C16 B:2BR1819 2.7 46.8 0.3 C16 B:2BR1819 2.8 49.8 0.3 C14 B:2BR1819 2.8 46.3 0.3 N B:ARG53 2.9 24.1 0.5 N B:ARG53 2.9 24.5 0.5 O3 B:2BR1819 2.9 47.7 0.3 N B:LEU52 3.1 29.0 1.0 O D:HOH1872 3.1 31.4 1.0 O B:HOH1922 3.2 44.4 1.0 O3 B:2BR1819 3.3 49.8 0.3 CB B:ARG53 3.4 22.7 0.5 CB B:ARG53 3.4 24.1 0.5 CB B:HIS51 3.5 32.7 1.0 CA B:ARG53 3.7 22.2 0.5 C B:HIS51 3.7 30.5 1.0 CA B:ARG53 3.7 22.9 0.5 CA B:HIS51 3.7 31.5 1.0 C13 B:2BR1819 3.7 48.7 0.3 C B:LEU52 3.8 26.1 1.0 CA B:LEU52 3.9 27.7 1.0 C15 B:2BR1819 4.0 50.1 0.3 C17 B:2BR1819 4.1 47.2 0.3 C13 B:2BR1819 4.2 46.6 0.3 C14 B:2BR1819 4.3 49.6 0.3 CG B:HIS51 4.3 35.9 1.0 ND1 B:HIS51 4.4 37.5 1.0 CB B:LEU52 4.5 29.1 1.0 O B:HOH1869 4.5 36.4 1.0 CG B:ARG53 4.6 22.1 0.5 C18 B:2BR1819 4.6 47.0 0.3 O D:GLU74 4.7 28.2 1.0 O B:HIS51 4.7 32.1 1.0 CG B:ARG53 4.8 24.5 0.5 O B:LEU52 5.0 24.9 1.0

Bromine binding site 10 out of 18 in the E. Coli Ts Complexed with Dump and Inhibitor GA9


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of E. Coli Ts Complexed with Dump and Inhibitor GA9 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1819 b:52.1 occ:0.32 BR1 B:2BR1819 0.0 52.1 0.3 C17 B:2BR1819 1.7 47.2 0.3 C15 B:2BR1819 1.8 50.1 0.3 C18 B:2BR1819 2.2 47.0 0.3 C14 B:2BR1819 2.8 49.6 0.3 C16 B:2BR1819 2.8 49.8 0.3 C16 B:2BR1819 2.9 46.8 0.3 NH2 B:ARG49 3.1 42.5 1.0 O3 B:2BR1819 3.1 49.8 0.3 CD B:ARG49 3.2 40.6 1.0 C13 B:2BR1819 3.5 46.6 0.3 O3 B:2BR1819 3.6 47.7 0.3 ND1 B:HIS51 3.7 37.5 1.0 CZ B:ARG49 3.9 42.2 1.0 NE B:ARG49 4.0 41.6 1.0 C15 B:2BR1819 4.0 46.5 0.3 O B:CYS50 4.1 33.5 0.5 CE1 B:HIS51 4.1 37.6 1.0 O B:CYS50 4.1 33.8 0.5 C17 B:2BR1819 4.1 49.0 0.3 C13 B:2BR1819 4.1 48.7 0.3 CE2 B:TYR252 4.2 25.8 1.0 C14 B:2BR1819 4.2 46.3 0.3 CD2 B:TYR252 4.3 27.4 1.0 CG B:ARG49 4.3 37.8 1.0 C18 B:2BR1819 4.6 49.0 0.3 C B:CYS50 4.9 32.0 0.5 C B:CYS50 4.9 32.3 0.5 CG B:HIS51 4.9 35.9 1.0

J.S.Finer-Moore, A.C.Anderson, R.H.O'neil, M.P.Costi, S.Ferrari, J.Krucinski, R.M.Stroud. The Structure of Cryptococcus Neoformans Thymidylate Synthase Suggests Strategies For Using Target Dynamics For Species-Specific Inhibition. Acta Crystallogr.,Sect.D V. 61 1320 2005.
ISSN: ISSN 0907-4449
PubMed: 16204883
DOI: 10.1107/S0907444905022638