Bromine in PDB 1ki8: Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine

All present enzymatic activity of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine:
2.7.1.21;

The structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine, PDB code: 1ki8 was solved by J.N.Champness, M.S.Bennett, F.Wien, R.Visse, W.C.Summers, M.R.Sanderson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.00 / 2.20
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	113.400, 116.900, 108.200, 90.00, 90.00, 90.00
R / Rfree (%)	19.9 / 29

The binding sites of Bromine atom in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine (pdb code 1ki8). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine, PDB code: 1ki8:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine


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 Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1 b:26.9 occ:1.00 BR A:BVD1 0.0 26.9 1.0 C5B A:BVD1 1.9 15.7 1.0 C5A A:BVD1 2.9 11.9 1.0 CZ A:TYR132 3.2 16.2 1.0 CE1 A:TYR132 3.3 17.8 1.0 CE2 A:TYR132 3.6 17.0 1.0 OH A:TYR132 3.6 19.1 1.0 CD1 A:TYR132 3.8 18.5 1.0 O A:HOH668 3.9 58.3 1.0 CD2 A:TYR132 4.0 17.7 1.0 CB A:ALA167 4.0 7.0 1.0 CD A:ARG163 4.0 15.9 1.0 CG A:TYR132 4.1 16.1 1.0 CB A:ALA168 4.1 8.8 1.0 CB A:ARG163 4.1 12.6 1.0 CZ2 A:TRP88 4.1 8.9 1.0 C5 A:BVD1 4.2 9.7 1.0 N A:ALA168 4.3 8.6 1.0 O A:HIS164 4.3 9.9 1.0 O A:MET128 4.4 16.1 1.0 CH2 A:TRP88 4.5 9.8 1.0 O4 A:BVD1 4.7 11.2 1.0 CG A:ARG163 4.7 11.8 1.0 NE A:ARG163 4.7 23.4 1.0 CA A:ALA168 4.7 5.8 1.0 C4 A:BVD1 4.9 10.2 1.0 C A:ALA167 5.0 11.3 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromovinyldeoxyuridine within 5.0Å range: probe atom residue distance (Å) B Occ B:Br2 b:25.3 occ:1.00 BR B:BVD2 0.0 25.3 1.0 C5B B:BVD2 1.9 16.2 1.0 C5A B:BVD2 2.9 14.2 1.0 CE1 B:TYR132 3.3 11.1 1.0 CZ B:TYR132 3.5 10.8 1.0 CD1 B:TYR132 3.6 9.6 1.0 CB B:ALA167 3.6 4.9 1.0 CD B:ARG163 3.9 15.4 1.0 OH B:TYR132 3.9 12.3 1.0 CB B:ALA168 3.9 2.0 1.0 N B:ALA168 4.0 9.3 1.0 CE2 B:TYR132 4.0 10.6 1.0 CB B:ARG163 4.1 14.7 1.0 CG B:TYR132 4.1 7.9 1.0 C5 B:BVD2 4.2 9.4 1.0 CZ2 B:TRP88 4.2 4.3 1.0 CD2 B:TYR132 4.3 8.4 1.0 O B:HIS164 4.3 16.2 1.0 NE B:ARG163 4.4 19.2 1.0 CA B:ALA168 4.4 7.5 1.0 C B:ALA167 4.5 7.9 1.0 CG B:ARG163 4.5 14.9 1.0 O4 B:BVD2 4.5 8.5 1.0 O B:MET128 4.6 14.4 1.0 CA B:ALA167 4.6 6.9 1.0 CH2 B:TRP88 4.6 4.8 1.0 C4 B:BVD2 4.8 9.3 1.0

J.N.Champness, M.S.Bennett, F.Wien, R.Visse, W.C.Summers, P.Herdewijn, E.De Clerq, T.Ostrowski, R.L.Jarvest, M.R.Sanderson. Exploring the Active Site of Herpes Simplex Virus Type-1 Thymidine Kinase By X-Ray Crystallography of Complexes with Aciclovir and Other Ligands. Proteins V. 32 350 1998.
ISSN: ISSN 0887-3585
PubMed: 9715911
DOI: 10.1002/(SICI)1097-0134(19980815)32:3<350::AID-PROT10>3.0.CO;2-8