Chlorine 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:

Bromine	(Br)	4 atoms
Manganese	(Mn)	8 atoms
Calcium	(Ca)	4 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl242 b:24.6 occ:1.00 CL A:XMM242 0.0 24.6 1.0 C10 A:XMM242 1.7 24.5 1.0 C13 A:XMM242 2.7 26.3 1.0 C8 A:XMM242 2.8 25.8 1.0 O1 A:XMM242 3.2 19.9 1.0 BR A:XMM242 3.2 33.1 1.0 C7 A:XMM242 3.3 25.0 1.0 C1 A:XMM242 3.4 14.7 1.0 C14 A:XMM242 4.0 24.9 1.0 C2 A:XMM242 4.1 12.6 1.0 C9 A:XMM242 4.1 26.1 1.0 O A:HOH2220 4.4 30.2 1.0 C12 A:XMM242 4.6 25.9 1.0 C11 A:XMM242 4.6 25.4 1.0 O A:HOH2158 4.7 27.7 1.0 O5 A:XMM242 4.7 11.5 1.0 O2 A:XMM242 4.8 12.7 1.0 CD2 A:LEU101 4.9 13.1 1.0 N1 A:XMM242 5.0 26.4 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl242 b:34.1 occ:1.00 CL B:XMM242 0.0 34.1 1.0 C10 B:XMM242 1.7 34.8 1.0 C13 B:XMM242 2.7 35.3 1.0 C8 B:XMM242 2.8 35.6 1.0 BR B:XMM242 3.1 41.8 1.0 O1 B:XMM242 3.1 31.4 1.0 C7 B:XMM242 3.3 34.1 1.0 C1 B:XMM242 3.5 21.1 1.0 C2 B:XMM242 4.0 20.0 1.0 C14 B:XMM242 4.0 34.6 1.0 C9 B:XMM242 4.1 35.4 1.0 C12 B:XMM242 4.6 36.1 1.0 C11 B:XMM242 4.6 35.1 1.0 O2 B:XMM242 4.7 19.0 1.0 O5 B:XMM242 4.8 19.1 1.0 N1 B:XMM242 5.0 35.0 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl242 b:43.1 occ:1.00 CL C:XMM242 0.0 43.1 1.0 C10 C:XMM242 1.7 42.9 1.0 C13 C:XMM242 2.7 42.6 1.0 C8 C:XMM242 2.7 42.5 1.0 O1 C:XMM242 3.2 36.6 1.0 BR C:XMM242 3.2 47.1 1.0 C7 C:XMM242 3.3 41.2 1.0 C1 C:XMM242 3.7 23.8 1.0 C14 C:XMM242 4.0 41.6 1.0 C9 C:XMM242 4.0 43.4 1.0 C2 C:XMM242 4.0 20.8 1.0 C12 C:XMM242 4.5 42.0 1.0 C11 C:XMM242 4.6 42.3 1.0 O C:HOH2160 4.7 22.2 1.0 O C:HOH2117 4.9 22.1 1.0 N1 C:XMM242 4.9 42.5 1.0 O2 C:XMM242 5.0 20.8 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl242 b:25.1 occ:1.00 CL D:XMM242 0.0 25.1 1.0 C10 D:XMM242 1.7 25.2 1.0 C8 D:XMM242 2.7 26.6 1.0 C13 D:XMM242 2.7 26.5 1.0 O1 D:XMM242 3.1 23.4 1.0 BR D:XMM242 3.2 30.2 1.0 C7 D:XMM242 3.3 25.9 1.0 C1 D:XMM242 3.7 18.4 1.0 C2 D:XMM242 4.0 18.2 1.0 C9 D:XMM242 4.0 25.7 1.0 C14 D:XMM242 4.0 26.4 1.0 C12 D:XMM242 4.6 26.1 1.0 C11 D:XMM242 4.6 26.7 1.0 O D:HOH2016 4.7 32.8 1.0 O D:HOH2178 4.8 20.4 1.0 O2 D:XMM242 4.9 18.4 1.0 N1 D:XMM242 4.9 26.6 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