Bromine in PDB 3qen: S74E Dck in Complex with 5-Bromodeoxycytidine and Udp

All present enzymatic activity of S74E Dck in Complex with 5-Bromodeoxycytidine and Udp:
2.7.1.74;

The structure of S74E Dck in Complex with 5-Bromodeoxycytidine and Udp, PDB code: 3qen was solved by A.Lavie, S.Hazra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.17 / 2.00
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	69.140, 69.140, 118.900, 90.00, 90.00, 90.00
R / Rfree (%)	19.7 / 24.7

The binding sites of Bromine atom in the S74E Dck in Complex with 5-Bromodeoxycytidine and Udp (pdb code 3qen). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the S74E Dck in Complex with 5-Bromodeoxycytidine and Udp, PDB code: 3qen:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the S74E Dck in Complex with 5-Bromodeoxycytidine and Udp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of S74E Dck in Complex with 5-Bromodeoxycytidine and Udp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br402 b:62.5 occ:1.00 BR5 A:5BT402 0.0 62.5 1.0 C5 A:5BT402 1.9 45.1 1.0 OE1 A:GLU53 2.7 35.8 1.0 C6 A:5BT402 2.8 45.2 1.0 C4 A:5BT402 3.0 40.0 1.0 CD A:GLU53 3.1 38.7 1.0 OE2 A:GLU53 3.4 38.7 1.0 N4 A:5BT402 3.4 31.9 1.0 CG2 A:VAL55 3.6 37.6 1.0 NH1 A:ARG128 3.7 34.2 1.0 NH1 A:ARG104 3.8 38.3 1.0 OD1 A:ASP133 3.9 37.9 1.0 O A:HOH287 3.9 38.2 1.0 N1 A:5BT402 4.1 43.8 1.0 CG A:GLU53 4.1 39.0 1.0 N3 A:5BT402 4.2 39.0 1.0 CE1 A:PHE137 4.2 39.7 1.0 CG1 A:VAL55 4.4 37.5 1.0 CD1 A:PHE137 4.5 38.4 1.0 O A:HOH290 4.5 53.1 1.0 CD A:ARG128 4.5 32.8 1.0 CB A:VAL55 4.6 38.4 1.0 C2 A:5BT402 4.6 42.9 1.0 CZ A:PHE137 4.7 38.4 1.0 NH2 A:ARG104 4.7 38.2 1.0 CZ A:ARG104 4.7 38.5 1.0 CZ A:ARG128 4.8 35.3 1.0

Bromine binding site 2 out of 2 in the S74E Dck in Complex with 5-Bromodeoxycytidine and Udp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of S74E Dck in Complex with 5-Bromodeoxycytidine and Udp within 5.0Å range: probe atom residue distance (Å) B Occ B:Br402 b:61.2 occ:1.00 BR5 B:5BT402 0.0 61.2 1.0 C5 B:5BT402 1.9 46.3 1.0 OE1 B:GLU53 2.6 38.8 1.0 C6 B:5BT402 2.8 44.0 1.0 C4 B:5BT402 2.9 42.9 1.0 N4 B:5BT402 3.1 42.8 1.0 NH2 B:ARG104 3.5 25.6 1.0 CD B:GLU53 3.5 40.3 1.0 CG1 B:VAL55 3.6 39.2 1.0 OD1 B:ASP133 3.9 32.9 1.0 NH1 B:ARG128 4.0 32.6 1.0 N1 B:5BT402 4.1 42.8 1.0 N3 B:5BT402 4.1 38.9 1.0 OE2 B:GLU53 4.2 41.4 1.0 CE1 B:PHE137 4.2 39.9 1.0 CD1 B:PHE137 4.3 41.2 1.0 CD B:ARG128 4.4 32.5 1.0 CG B:GLU53 4.4 39.6 1.0 C2 B:5BT402 4.6 42.7 1.0 O B:HOH268 4.6 37.5 1.0 CG2 B:VAL55 4.7 39.2 1.0 CZ B:ARG128 4.7 32.1 1.0 CZ B:PHE137 4.7 39.5 1.0 CG B:PHE137 4.7 37.7 1.0 CB B:VAL55 4.8 39.9 1.0 CZ B:ARG104 4.8 30.4 1.0 NE B:ARG128 4.9 33.9 1.0

S.Hazra, A.Szewczak, S.Ort, M.Konrad, A.Lavie. Post-Translational Phosphorylation of Serine 74 of Human Deoxycytidine Kinase Favors the Enzyme Adopting the Open Conformation Making It Competent For Nucleoside Binding and Release. Biochemistry V. 50 2870 2011.
ISSN: ISSN 0006-2960
PubMed: 21351740
DOI: 10.1021/BI2001032