Bromine in PDB 2je9: Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose

The structure of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose, PDB code: 2je9 was solved by C.S.Nagano, L.Sanz, B.S.Cavada, J.J.Calvete, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	87.71 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.171, 85.153, 175.741, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 23.9

The structure of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose also contains other interesting chemical elements:

Manganese	(Mn)	4 atoms
Chlorine	(Cl)	4 atoms
Calcium	(Ca)	4 atoms

The binding sites of Bromine atom in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose (pdb code 2je9). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose, PDB code: 2je9:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose


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 Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br1242 b:52.1 occ:1.00 BR A:XMM1242 0.0 52.1 1.0 C13 A:XMM1242 1.9 46.4 1.0 C10 A:XMM1242 2.8 42.5 1.0 C14 A:XMM1242 2.9 44.8 1.0 CL A:XMM1242 3.1 46.3 1.0 C8 A:XMM1242 4.2 39.4 1.0 C12 A:XMM1242 4.2 43.5 1.0 C9 A:XMM1242 4.7 40.3 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose


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 Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose within 5.0Å range: probe atom residue distance (Å) B Occ B:Br1242 b:65.1 occ:1.00 BR B:XMM1242 0.0 65.1 1.0 C13 B:XMM1242 1.9 56.4 1.0 C10 B:XMM1242 2.8 53.3 1.0 C14 B:XMM1242 2.9 54.8 1.0 CL B:XMM1242 3.0 56.6 1.0 C8 B:XMM1242 4.1 49.2 1.0 C12 B:XMM1242 4.2 51.8 1.0 C9 B:XMM1242 4.7 49.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose within 5.0Å range: probe atom residue distance (Å) B Occ C:Br1242 b:69.9 occ:1.00 BR C:XMM1242 0.0 69.9 1.0 C13 C:XMM1242 1.9 65.3 1.0 C10 C:XMM1242 2.9 62.6 1.0 C14 C:XMM1242 2.9 63.6 1.0 CL C:XMM1242 3.2 64.0 1.0 C8 C:XMM1242 4.2 59.0 1.0 C12 C:XMM1242 4.2 61.1 1.0 C9 C:XMM1242 4.7 59.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D-Mannose within 5.0Å range: probe atom residue distance (Å) B Occ D:Br1242 b:48.5 occ:1.00 BR D:XMM1242 0.0 48.5 1.0 C13 D:XMM1242 1.9 41.8 1.0 C10 D:XMM1242 2.8 39.8 1.0 C14 D:XMM1242 2.9 40.2 1.0 CL D:XMM1242 3.1 42.9 1.0 C8 D:XMM1242 4.1 38.2 1.0 C12 D:XMM1242 4.2 39.9 1.0 C9 D:XMM1242 4.7 39.0 1.0

C.S.Nagano, J.J.Calvete, D.Barettino, A.Perez, B.S.Cavada, L.Sanz. Insights Into the Structural Basis of the pH- Dependent Dimer-Tetramer Equilibrium Through Crystallographic Analysis of Recombinant Diocleinae Lectins. Biochem.J. V. 409 417 2008.
ISSN: ISSN 0264-6021
PubMed: 17937659
DOI: 10.1042/BJ20070942