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Bromine in PDB 1ki4: Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine

Enzymatic activity of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine

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

Protein crystallography data

The structure of Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine, PDB code: 1ki4 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 / 2.34
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 114.100, 116.000, 108.700, 90.00, 90.00, 90.00
R / Rfree (%) 21 / 30.9

Bromine Binding Sites:

The binding sites of Bromine atom in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine (pdb code 1ki4). 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-Bromothienyldeoxyuridine, PDB code: 1ki4:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 1ki4

Go back to Bromine Binding Sites List in 1ki4
Bromine binding site 1 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine


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-Bromothienyldeoxyuridine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1

b:15.5
occ:1.00
BR A:BTD1 0.0 15.5 1.0
C22 A:BTD1 1.8 25.5 1.0
C33 A:BTD1 2.9 26.5 1.0
O A:HIS164 2.9 15.6 1.0
S11 A:BTD1 3.1 25.1 1.0
CD1 A:TYR132 3.4 18.6 1.0
CE1 A:TYR132 3.5 17.6 1.0
CG A:TYR132 3.5 17.6 1.0
CZ A:TYR132 3.7 16.8 1.0
CB A:ALA168 3.7 14.3 1.0
N A:ALA168 3.8 14.0 1.0
CD2 A:TYR132 3.8 16.0 1.0
CB A:ALA167 3.8 17.1 1.0
CE2 A:TYR132 3.8 16.8 1.0
C A:HIS164 4.0 17.6 1.0
C44 A:BTD1 4.1 22.0 1.0
CA A:PRO165 4.2 18.7 1.0
CB A:ARG163 4.2 17.8 1.0
CB A:TYR132 4.2 13.9 1.0
C55 A:BTD1 4.3 20.3 1.0
CA A:ALA168 4.3 10.8 1.0
O A:PRO165 4.3 15.9 1.0
C A:ALA167 4.4 14.9 1.0
OH A:TYR132 4.4 15.1 1.0
CA A:ALA167 4.4 12.7 1.0
C A:PRO165 4.5 17.4 1.0
N A:ALA167 4.5 13.1 1.0
N A:PRO165 4.5 20.3 1.0
O A:MET128 4.6 15.5 1.0
C A:ARG163 4.7 19.7 1.0
O A:ARG163 4.8 20.9 1.0
N A:HIS164 4.8 20.5 1.0
CA A:GLY129 5.0 15.3 1.0
CD A:ARG163 5.0 19.9 1.0

Bromine binding site 2 out of 2 in 1ki4

Go back to Bromine Binding Sites List in 1ki4
Bromine binding site 2 out of 2 in the Crystal Structure of Thymidine Kinase From Herpes Simplex Virus Type I Complexed with 5-Bromothienyldeoxyuridine


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-Bromothienyldeoxyuridine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br2

b:31.6
occ:1.00
BR B:BTD2 0.0 31.6 1.0
C22 B:BTD2 1.9 22.8 1.0
S11 B:BTD2 2.9 26.5 1.0
C33 B:BTD2 3.1 23.6 1.0
O B:HIS164 3.2 7.9 1.0
CD1 B:TYR132 3.3 14.6 1.0
CG B:TYR132 3.4 12.0 1.0
CE1 B:TYR132 3.4 12.4 1.0
CD2 B:TYR132 3.5 11.6 1.0
CZ B:TYR132 3.5 13.6 1.0
CE2 B:TYR132 3.5 13.7 1.0
CB B:ALA168 3.6 10.4 1.0
CB B:ALA167 3.7 12.8 1.0
N B:ALA168 3.7 8.0 1.0
C B:HIS164 4.0 5.1 1.0
O B:PRO165 4.0 5.8 1.0
CB B:ARG163 4.1 14.2 1.0
C44 B:BTD2 4.2 18.6 1.0
CB B:TYR132 4.3 15.4 1.0
CA B:ALA168 4.3 11.3 1.0
OH B:TYR132 4.3 17.4 1.0
CA B:PRO165 4.3 3.3 1.0
C55 B:BTD2 4.3 17.4 1.0
C B:ALA167 4.3 8.6 1.0
CA B:ALA167 4.4 9.5 1.0
C B:PRO165 4.4 5.8 1.0
N B:ALA167 4.4 11.1 1.0
N B:PRO165 4.5 6.2 1.0
N B:HIS164 4.7 10.0 1.0
C B:ARG163 4.7 9.2 1.0
CA B:GLY129 5.0 4.7 1.0
O B:ARG163 5.0 12.6 1.0
CA B:HIS164 5.0 6.3 1.0
O B:MET128 5.0 12.4 1.0

Reference:

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
Page generated: Wed Jul 10 16:49:49 2024

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