Bromine in PDB 3d1g: Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp

All present enzymatic activity of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp:
2.7.7.7;

The structure of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp, PDB code: 3d1g was solved by R.E.Georgescu, O.Yurieva, K.Seung-Sup, J.Kuriyan, X.-P.Kong, M.O'donnell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.21 / 1.64
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	35.720, 79.395, 80.505, 110.24, 100.58, 99.46
R / Rfree (%)	25.6 / 29.6

The binding sites of Bromine atom in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp (pdb code 3d1g). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp, PDB code: 3d1g:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:18.1 occ:1.00 BR1 A:322501 0.0 18.1 1.0 C12 A:322501 1.9 20.2 1.0 C13 A:322501 2.9 19.8 1.0 C5 A:322501 2.9 20.7 1.0 OG1 A:THR172 3.0 15.5 1.0 C6 A:322501 3.2 21.4 1.0 BR2 A:322501 3.3 18.9 1.0 O A:HOH753 3.5 44.4 1.0 C A:GLY174 3.7 17.9 1.0 O A:GLY174 3.8 19.6 1.0 CA A:GLY174 3.8 19.7 1.0 CB A:THR172 4.1 16.2 1.0 N A:GLY174 4.2 17.1 1.0 C14 A:322501 4.2 21.4 1.0 C4 A:322501 4.2 21.1 1.0 CG2 A:VAL247 4.2 15.5 1.0 CB A:LEU177 4.3 15.7 1.0 N A:HIS175 4.3 18.6 1.0 CD1 A:LEU177 4.3 14.8 1.0 CG2 A:THR172 4.5 16.9 1.0 CG1 A:VAL247 4.5 17.8 1.0 O A:ARG176 4.5 15.7 1.0 O A:HOH600 4.5 24.8 1.0 C7 A:322501 4.6 19.5 1.0 C A:ARG176 4.7 14.7 1.0 N A:ARG176 4.7 17.2 1.0 C3 A:322501 4.8 22.9 1.0 C A:HIS175 4.8 18.8 1.0 CA A:HIS175 4.9 19.6 1.0 CE A:MET362 5.0 25.6 1.0 N A:LEU177 5.0 15.3 1.0 CG A:LEU177 5.0 16.5 1.0 O4 A:322501 5.0 19.5 1.0

Bromine binding site 2 out of 4 in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp within 5.0Å range: probe atom residue distance (Å) B Occ A:Br501 b:18.9 occ:1.00 BR2 A:322501 0.0 18.9 1.0 C13 A:322501 1.9 19.8 1.0 C14 A:322501 2.9 21.4 1.0 C12 A:322501 2.9 20.2 1.0 O5 A:322501 3.1 20.1 1.0 BR1 A:322501 3.3 18.1 1.0 O A:VAL360 3.5 15.9 1.0 O A:HIS175 3.7 15.1 1.0 CG1 A:VAL247 3.7 17.8 1.0 CG1 A:VAL360 3.8 14.2 1.0 CA A:ARG176 3.9 16.8 1.0 C A:HIS175 4.0 18.8 1.0 C A:VAL360 4.0 15.0 1.0 N A:LEU177 4.0 15.3 1.0 CG A:MET362 4.0 22.7 1.0 CB A:VAL360 4.1 14.5 1.0 N A:ARG176 4.1 17.2 1.0 C A:ARG176 4.1 14.7 1.0 C3 A:322501 4.2 22.9 1.0 C5 A:322501 4.2 20.7 1.0 CB A:LEU177 4.2 15.7 1.0 N A:MET362 4.3 17.0 1.0 N A:VAL361 4.5 16.5 1.0 OG A:SER346 4.6 21.2 1.0 CA A:VAL361 4.6 16.9 1.0 C A:VAL361 4.6 15.2 1.0 CA A:VAL360 4.7 15.8 1.0 C4 A:322501 4.7 21.1 1.0 CA A:LEU177 4.8 12.5 1.0 O A:ARG176 4.8 15.7 1.0 CE A:MET362 4.9 25.6 1.0 CA A:HIS175 4.9 19.6 1.0 CB A:MET362 5.0 21.6 1.0 CA A:MET362 5.0 18.7 1.0

Bromine binding site 3 out of 4 in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:46.6 occ:1.00 BR1 B:322502 0.0 46.6 1.0 C12 B:322502 1.9 54.4 1.0 C13 B:322502 2.9 54.8 1.0 C5 B:322502 2.9 55.9 1.0 OG1 B:THR172 3.1 18.3 1.0 C6 B:322502 3.3 59.4 1.0 BR2 B:322502 3.4 56.3 1.0 C B:GLY174 3.5 22.2 1.0 O B:GLY174 3.7 23.1 1.0 N B:ARG176 3.7 16.9 1.0 C B:ARG176 3.8 16.3 1.0 N B:HIS175 3.8 20.2 1.0 CA B:GLY174 3.8 20.9 1.0 O B:ARG176 3.9 18.4 1.0 C7 B:322502 3.9 62.0 1.0 C B:HIS175 3.9 19.4 1.0 CA B:ARG176 4.0 17.8 1.0 N B:GLY174 4.1 20.0 1.0 N B:LEU177 4.1 14.9 1.0 CB B:LEU177 4.1 15.1 1.0 C4 B:322502 4.3 56.9 1.0 C14 B:322502 4.3 56.2 1.0 CA B:HIS175 4.3 21.0 1.0 O B:HIS175 4.4 20.3 1.0 CB B:THR172 4.5 18.7 1.0 CA B:LEU177 4.7 14.3 1.0 CG1 B:VAL247 4.8 22.9 1.0 C3 B:322502 4.8 57.2 1.0 CD1 B:LEU177 5.0 17.4 1.0 S1 B:322502 5.0 63.6 1.0

Bromine binding site 4 out of 4 in the Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Structure of A Small Molecule Inhibitor Bound to A Dna Sliding Clamp within 5.0Å range: probe atom residue distance (Å) B Occ B:Br502 b:56.3 occ:1.00 BR2 B:322502 0.0 56.3 1.0 C13 B:322502 1.9 54.8 1.0 C14 B:322502 2.9 56.2 1.0 C12 B:322502 3.0 54.4 1.0 O5 B:322502 3.1 55.9 1.0 BR1 B:322502 3.4 46.6 1.0 N B:MET362 3.5 18.7 1.0 OG B:SER346 3.6 23.3 1.0 CG1 B:VAL360 3.7 16.2 1.0 O B:HIS175 3.7 20.3 1.0 O B:VAL360 3.8 17.7 1.0 C B:VAL361 3.9 17.1 1.0 C B:VAL360 4.0 13.8 1.0 CA B:MET362 4.0 20.1 1.0 CB B:MET362 4.1 23.9 1.0 N B:VAL361 4.2 14.7 1.0 CA B:VAL361 4.2 16.0 1.0 CG1 B:VAL247 4.2 22.9 1.0 CB B:VAL360 4.2 15.9 1.0 C3 B:322502 4.3 57.2 1.0 CB B:SER346 4.3 19.7 1.0 C B:HIS175 4.3 19.4 1.0 C5 B:322502 4.3 55.9 1.0 CA B:ARG176 4.4 17.8 1.0 O B:VAL361 4.6 16.4 1.0 N B:ARG176 4.6 16.9 1.0 N B:LEU177 4.8 14.9 1.0 CA B:VAL360 4.8 14.8 1.0 C4 B:322502 4.8 56.9 1.0 C B:ARG176 4.9 16.3 1.0 O B:HOH964 5.0 33.0 1.0 CG B:MET362 5.0 27.9 1.0

R.E.Georgescu, O.Yurieva, S.S.Kim, J.Kuriyan, X.P.Kong, M.O'donnell. Structure of A Small-Molecule Inhibitor of A Dna Polymerase Sliding Clamp. Proc.Natl.Acad.Sci.Usa V. 105 11116 2008.
ISSN: ISSN 0027-8424
PubMed: 18678908
DOI: 10.1073/PNAS.0804754105