Bromine in PDB 4xsc: Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu

All present enzymatic activity of Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu:
2.1.1.45;

The structure of Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu, PDB code: 4xsc was solved by K.Hew, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.71 / 2.90
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	149.515, 149.515, 88.971, 90.00, 90.00, 120.00
R / Rfree (%)	19.6 / 23.5

The binding sites of Bromine atom in the Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu (pdb code 4xsc). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu, PDB code: 4xsc:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1001 b:0.2 occ:1.00 BR A:BVP1001 0.0 0.2 1.0 C5B A:BVP1001 1.9 71.9 1.0 C5A A:BVP1001 2.9 61.4 1.0 OH A:TYR123 3.5 49.5 1.0 CH2 A:TRP97 3.6 45.7 1.0 CE2 A:TYR123 3.8 38.1 1.0 CZ A:TYR123 4.2 39.4 1.0 CZ3 A:TRP97 4.2 39.5 1.0 CB A:LEU180 4.2 54.2 1.0 O A:PRO181 4.2 39.2 1.0 C5 A:BVP1001 4.3 44.5 1.0 CD1 A:LEU180 4.3 56.9 1.0 CZ2 A:TRP97 4.4 45.1 1.0 N A:CYS183 4.8 25.4 1.0 O A:LEU180 4.8 41.3 1.0 C24 A:1PE1002 4.9 57.5 1.0 CG A:LEU180 4.9 56.3 1.0

Bromine binding site 2 out of 2 in the Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Complex Structure of Thymidylate Synthase From Varicella Zoster Virus with A Phosphorylated Bvdu within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1001 b:0.5 occ:1.00 BR C:BVP1001 0.0 0.5 1.0 C5B C:BVP1001 2.0 75.1 1.0 C5A C:BVP1001 2.9 74.8 1.0 O C:HOH1106 3.4 53.6 1.0 CH2 C:TRP97 3.5 43.9 1.0 OH C:TYR123 3.5 56.9 1.0 CB C:LEU180 3.7 52.1 1.0 OH5 C:1PE1002 3.7 61.8 1.0 CD1 C:LEU180 3.8 49.3 1.0 C25 C:1PE1002 3.8 62.3 1.0 CZ3 C:TRP97 3.9 39.8 1.0 O C:PRO181 4.3 37.4 1.0 C5 C:BVP1001 4.3 58.6 1.0 CE2 C:TYR123 4.3 35.2 1.0 CG C:LEU180 4.4 52.1 1.0 CZ2 C:TRP97 4.4 37.3 1.0 CZ C:TYR123 4.4 46.3 1.0 O C:LEU180 4.6 37.7 1.0 C C:LEU180 4.8 37.8 1.0 C15 C:1PE1002 4.9 82.6 1.0 CA C:LEU180 4.9 41.5 1.0 C6 C:BVP1001 5.0 45.8 1.0

K.Hew, S.L.Dahlroth, S.Veerappan, L.X.Pan, T.Cornvik, P.Nordlund. Structure of the Varicella Zoster Virus Thymidylate Synthase Establishes Functional and Structural Similarities As the Human Enzyme and Potentiates Itself As A Target of Brivudine. Plos One V. 10 43947 2015.
ISSN: ESSN 1932-6203
PubMed: 26630264
DOI: 10.1371/JOURNAL.PONE.0143947