Chlorine 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:

Bromine	(Br)	4 atoms
Manganese	(Mn)	4 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine 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 Chlorine binding site number: 1; 2; 3; 4;

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1242 b:46.3 occ:1.00 CL A:XMM1242 0.0 46.3 1.0 C10 A:XMM1242 1.7 42.5 1.0 C13 A:XMM1242 2.7 46.4 1.0 C8 A:XMM1242 2.7 39.4 1.0 BR A:XMM1242 3.1 52.1 1.0 O1 A:XMM1242 3.2 26.8 1.0 C7 A:XMM1242 3.3 35.1 1.0 C1 A:XMM1242 3.4 19.4 1.0 C14 A:XMM1242 4.0 44.8 1.0 C9 A:XMM1242 4.0 40.3 1.0 C2 A:XMM1242 4.1 17.9 1.0 C12 A:XMM1242 4.5 43.5 1.0 O A:HOH2102 4.6 31.6 1.0 C11 A:XMM1242 4.6 37.1 1.0 O5 A:XMM1242 4.7 19.4 1.0 O2 A:XMM1242 4.7 14.0 1.0 N1 A:XMM1242 4.9 38.7 1.0 CD2 A:LEU101 4.9 16.6 1.0 CB A:LEU101 5.0 14.6 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1242 b:56.6 occ:1.00 CL B:XMM1242 0.0 56.6 1.0 C10 B:XMM1242 1.7 53.3 1.0 C13 B:XMM1242 2.7 56.4 1.0 C8 B:XMM1242 2.8 49.2 1.0 BR B:XMM1242 3.0 65.1 1.0 O1 B:XMM1242 3.2 37.4 1.0 C7 B:XMM1242 3.3 44.6 1.0 C1 B:XMM1242 3.5 29.7 1.0 C14 B:XMM1242 4.0 54.8 1.0 C9 B:XMM1242 4.1 49.4 1.0 C2 B:XMM1242 4.1 26.4 1.0 C12 B:XMM1242 4.6 51.8 1.0 C11 B:XMM1242 4.6 46.2 1.0 O5 B:XMM1242 4.7 24.8 1.0 O2 B:XMM1242 4.8 23.3 1.0 N1 B:XMM1242 5.0 48.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1242 b:64.0 occ:1.00 CL C:XMM1242 0.0 64.0 1.0 C10 C:XMM1242 1.7 62.6 1.0 C13 C:XMM1242 2.7 65.3 1.0 C8 C:XMM1242 2.7 59.0 1.0 O1 C:XMM1242 3.1 47.5 1.0 BR C:XMM1242 3.2 69.9 1.0 C7 C:XMM1242 3.3 54.3 1.0 C1 C:XMM1242 3.4 41.0 1.0 C2 C:XMM1242 3.7 39.0 1.0 C14 C:XMM1242 4.0 63.6 1.0 C9 C:XMM1242 4.0 59.0 1.0 O2 C:XMM1242 4.4 36.7 1.0 C12 C:XMM1242 4.6 61.1 1.0 C11 C:XMM1242 4.6 56.0 1.0 O5 C:XMM1242 4.7 39.0 1.0 N1 C:XMM1242 4.9 58.0 1.0 C3 C:XMM1242 5.0 37.5 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl1242 b:42.9 occ:1.00 CL D:XMM1242 0.0 42.9 1.0 C10 D:XMM1242 1.7 39.8 1.0 C13 D:XMM1242 2.7 41.8 1.0 C8 D:XMM1242 2.7 38.2 1.0 O1 D:XMM1242 3.1 33.4 1.0 BR D:XMM1242 3.1 48.5 1.0 C7 D:XMM1242 3.3 36.8 1.0 C1 D:XMM1242 3.7 31.3 1.0 C14 D:XMM1242 4.0 40.2 1.0 C9 D:XMM1242 4.0 39.0 1.0 C2 D:XMM1242 4.1 30.6 1.0 C12 D:XMM1242 4.5 39.9 1.0 C11 D:XMM1242 4.6 37.9 1.0 N1 D:XMM1242 4.9 39.8 1.0 O2 D:XMM1242 5.0 28.9 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