Bromine in PDB 3v8m: Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine

All present enzymatic activity of Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine:
2.7.1.23;

The structure of Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine, PDB code: 3v8m was solved by M.Gelin, G.Poncet-Montange, L.Assairi, L.Morellato, V.Huteau, L.Dugu, O.Dussurget, S.Pochet, G.Labesse, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.28 / 2.48
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	62.528, 75.654, 118.241, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 23.7

The binding sites of Bromine atom in the Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine (pdb code 3v8m). 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 Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine, PDB code: 3v8m:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine


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 Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:67.5 occ:0.50 BR8 A:Z8B301 0.0 67.5 0.5 C8 A:Z8B301 1.9 37.9 0.7 N7 A:Z8B301 2.8 35.0 0.7 N9 A:Z8B301 2.9 42.9 0.7 CB A:ASP45 3.4 32.9 1.0 C2' A:Z8B301 3.4 55.6 0.7 C1' A:Z8B301 3.5 50.7 0.7 N52 A:Z8B302 3.6 54.0 0.6 N51 A:Z8B302 3.6 53.9 0.6 C3' A:Z8B301 3.8 55.1 0.7 CD1 A:LEU49 3.8 38.3 1.0 N A:GLY46 3.9 34.6 1.0 C A:ASP45 3.9 34.3 1.0 C5 A:Z8B301 3.9 35.2 0.7 O5' A:Z8B301 3.9 54.4 0.7 ND2 A:ASN122 3.9 35.0 1.0 C4 A:Z8B301 4.0 39.5 0.7 N53 A:Z8B302 4.0 54.9 0.6 C4' A:Z8B302 4.0 52.1 0.7 O A:ASP45 4.3 31.6 1.0 CA A:ASP45 4.3 34.5 1.0 C5' A:Z8B301 4.3 56.0 0.7 CA A:GLY46 4.3 33.0 1.0 C4' A:Z8B301 4.4 55.8 0.7 C5' A:Z8B302 4.5 52.4 0.7 CG A:ASP45 4.5 34.9 1.0 CG A:LEU49 4.6 38.3 1.0 O5' A:Z8B302 4.7 52.2 0.7 OD2 A:ASP45 4.7 31.6 1.0 O2' A:Z8B301 4.7 61.0 0.7 O2' A:Z8B302 4.8 43.9 0.7

Bromine binding site 2 out of 2 in the Crystal Structure of Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine


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 Nad Kinase 1 From Listeria Monocytogenes in Complexe with 5'-Azido-8-Bromo-5'-Deoxyadenosine within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:43.8 occ:0.50 BR8 A:Z8B302 0.0 43.8 0.5 C8 A:Z8B302 1.9 45.7 0.7 N7 A:Z8B302 2.8 45.2 0.7 N9 A:Z8B302 2.9 46.1 0.7 C3' A:Z8B302 3.4 45.2 0.7 C1' A:Z8B302 3.4 46.5 0.7 O5' A:Z8B302 3.5 52.2 0.7 C2' A:Z8B302 3.6 43.3 0.7 C5 A:Z8B302 3.9 42.9 0.7 C4 A:Z8B302 3.9 43.9 0.7 C4' A:Z8B302 4.0 52.1 0.7 C5' A:Z8B302 4.2 52.4 0.7 O A:HOH414 4.3 28.4 1.0 CD2 A:TYR163 4.4 31.5 0.9 N53 A:Z8B301 4.6 60.5 0.6 O3' A:Z8B302 4.6 39.5 0.7 CE2 A:TYR163 4.7 33.1 0.9 CG A:TYR163 4.8 26.4 0.9 O2' A:Z8B302 5.0 43.9 0.7 N52 A:Z8B301 5.0 59.6 0.6

M.Gelin, G.Poncet-Montange, L.Assairi, L.Morellato, V.Huteau, L.Dugue, O.Dussurget, S.Pochet, G.Labesse. Screening and in Situ Synthesis Using Crystals of A Nad Kinase Lead to A Potent Antistaphylococcal Compound. Structure V. 20 1107 2012.
ISSN: ISSN 0969-2126
PubMed: 22608967
DOI: 10.1016/J.STR.2012.03.024