Bromine in PDB 3t0t: Crystal Structure of S. Aureus Pyruvate Kinase

All present enzymatic activity of Crystal Structure of S. Aureus Pyruvate Kinase:
2.7.1.40;

The structure of Crystal Structure of S. Aureus Pyruvate Kinase, PDB code: 3t0t was solved by L.J.Worrall, M.Vuckovic, N.C.J.Strynadka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	113.09 / 3.10
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	113.090, 113.090, 315.960, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 22.7

The binding sites of Bromine atom in the Crystal Structure of S. Aureus Pyruvate Kinase (pdb code 3t0t). 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 S. Aureus Pyruvate Kinase, PDB code: 3t0t:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of S. Aureus Pyruvate Kinase


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 S. Aureus Pyruvate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Br586 b:0.4 occ:1.00 BRAD A:I30586 0.0 0.4 1.0 CAR A:I30586 1.9 77.3 1.0 CAG A:I30586 2.8 69.7 1.0 CAK A:I30586 2.9 72.6 1.0 CD1 B:ILE361 3.9 60.9 1.0 CB A:ASN369 4.1 60.4 1.0 CA B:ALA358 4.1 64.5 1.0 CAH A:I30586 4.1 70.5 1.0 CB B:ALA358 4.1 62.1 1.0 CA A:THR366 4.1 60.1 1.0 CAT A:I30586 4.2 73.2 1.0 O B:ALA358 4.3 63.6 1.0 OG1 A:THR366 4.3 57.6 1.0 CG2 B:THR353 4.5 77.7 1.0 CG A:ASN369 4.5 59.8 1.0 ND2 A:ASN369 4.5 57.1 1.0 CG A:LEU370 4.6 62.3 1.0 CB A:THR366 4.7 59.2 1.0 CAS A:I30586 4.7 70.3 1.0 C B:ALA358 4.7 64.6 1.0 N A:THR366 4.7 59.7 1.0 CG2 A:THR366 4.8 60.9 1.0 CD2 A:LEU370 4.8 64.2 1.0 O A:HIS365 4.9 62.5 1.0 CB B:ILE361 4.9 58.4 1.0 CD1 A:LEU370 4.9 61.4 1.0 O A:THR366 4.9 61.2 1.0 CG1 B:ILE361 5.0 58.9 1.0 CG2 B:ILE361 5.0 58.7 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of S. Aureus Pyruvate Kinase


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 S. Aureus Pyruvate Kinase within 5.0Å range: probe atom residue distance (Å) B Occ D:Br586 b:0.4 occ:1.00 BRAD D:I30586 0.0 0.4 1.0 CAR D:I30586 1.9 84.2 1.0 CAG D:I30586 2.8 85.2 1.0 CAK D:I30586 2.9 79.6 1.0 CA D:ALA358 3.9 61.6 1.0 CB D:ALA358 3.9 63.2 1.0 CD1 D:ILE361 4.0 60.1 1.0 CAH D:I30586 4.1 87.0 1.0 CA C:THR366 4.1 55.7 1.0 O D:ALA358 4.1 58.7 1.0 OG1 C:THR366 4.2 53.9 1.0 CAT D:I30586 4.2 78.3 1.0 CB C:ASN369 4.2 61.6 1.0 C D:ALA358 4.5 58.1 1.0 CB C:THR366 4.5 54.8 1.0 CG C:LEU370 4.6 61.1 1.0 CAS D:I30586 4.6 81.7 1.0 ND2 C:ASN369 4.6 61.0 1.0 CG2 C:THR366 4.7 57.4 1.0 CG C:ASN369 4.7 62.5 1.0 N C:THR366 4.7 55.2 1.0 CG2 D:THR353 4.7 70.0 1.0 CD1 C:LEU370 4.7 59.1 1.0 CB D:ILE361 4.8 57.5 1.0 CD2 C:LEU370 4.9 63.1 1.0 CG2 D:ILE361 5.0 58.0 1.0 O C:THR366 5.0 58.6 1.0 O C:HIS365 5.0 57.0 1.0 CG1 D:ILE361 5.0 58.3 1.0

P.Axerio-Cilies, R.H.See, R.Zoraghi, L.Worral, T.Lian, N.Stoynov, J.Jiang, S.Kaur, L.Jackson, H.Gong, R.Swayze, E.Amandoron, N.S.Kumar, A.Moreau, M.Hsing, N.C.Strynadka, W.R.Mcmaster, B.B.Finlay, L.J.Foster, R.N.Young, N.E.Reiner, A.Cherkasov. Cheminformatics-Driven Discovery of Selective, Nanomolar Inhibitors For Staphylococcal Pyruvate Kinase. Acs Chem.Biol. V. 7 350 2012.
ISSN: ISSN 1554-8929
PubMed: 22066782
DOI: 10.1021/CB2003576