Bromine in PDB 2jec: Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose

The structure of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose, PDB code: 2jec 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)	88.04 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.194, 84.552, 176.210, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 23

The structure of Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose also contains other interesting chemical elements:

Manganese	(Mn)	8 atoms
Chlorine	(Cl)	4 atoms
Calcium	(Ca)	4 atoms

The binding sites of Bromine atom in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose (pdb code 2jec). 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 Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose, PDB code: 2jec:
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 Mutant E123A-H131N-K132Q 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 Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose within 5.0Å range: probe atom residue distance (Å) B Occ A:Br242 b:33.1 occ:1.00 BR A:XMM242 0.0 33.1 1.0 C13 A:XMM242 1.9 26.3 1.0 C10 A:XMM242 2.9 24.5 1.0 C14 A:XMM242 2.9 24.9 1.0 CL A:XMM242 3.2 24.6 1.0 C8 A:XMM242 4.2 25.8 1.0 C12 A:XMM242 4.2 25.9 1.0 C9 A:XMM242 4.7 26.1 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q 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 Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose within 5.0Å range: probe atom residue distance (Å) B Occ B:Br242 b:41.8 occ:1.00 BR B:XMM242 0.0 41.8 1.0 C13 B:XMM242 1.9 35.3 1.0 C10 B:XMM242 2.8 34.8 1.0 C14 B:XMM242 2.9 34.6 1.0 CL B:XMM242 3.1 34.1 1.0 C8 B:XMM242 4.1 35.6 1.0 C12 B:XMM242 4.1 36.1 1.0 C9 B:XMM242 4.6 35.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q 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 Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose within 5.0Å range: probe atom residue distance (Å) B Occ C:Br242 b:47.1 occ:1.00 BR C:XMM242 0.0 47.1 1.0 C13 C:XMM242 1.9 42.6 1.0 C10 C:XMM242 2.9 42.9 1.0 C14 C:XMM242 2.9 41.6 1.0 CL C:XMM242 3.2 43.1 1.0 C12 C:XMM242 4.2 42.0 1.0 C8 C:XMM242 4.2 42.5 1.0 C9 C:XMM242 4.8 43.4 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Recombinant Dioclea Grandiflora Lectin Mutant E123A-H131N-K132Q 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 Mutant E123A-H131N-K132Q Complexed with 5-Bromo-4-Chloro-3-Indolyl-A-D- Mannose within 5.0Å range: probe atom residue distance (Å) B Occ D:Br242 b:30.2 occ:1.00 BR D:XMM242 0.0 30.2 1.0 C13 D:XMM242 1.9 26.5 1.0 C14 D:XMM242 2.8 26.4 1.0 C10 D:XMM242 2.8 25.2 1.0 CL D:XMM242 3.2 25.1 1.0 C12 D:XMM242 4.1 26.1 1.0 C8 D:XMM242 4.1 26.6 1.0 C9 D:XMM242 4.6 25.7 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