Bromine in PDB 5tg3: Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man

The structure of Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man, PDB code: 5tg3 was solved by M.Q.Santiago, J.L.A.Correia, V.R.Pinto-Junior, V.J.S.Osterne, R.I.Pereira, J.C.Silva-Filho, C.F.Lossio, B.A.M.Rocha, P.Delatorre, A.H.B.Neco, D.A.Araripe, K.S.Nascimento, B.S.Cavada, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.85 / 1.77
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.460, 85.180, 174.580, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 24.9

The structure of Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man also contains other interesting chemical elements:

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

The binding sites of Bromine atom in the Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man (pdb code 5tg3). 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 Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man, PDB code: 5tg3:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man


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 Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:32.4 occ:1.00 BR A:XMM303 0.0 32.4 1.0 C13 A:XMM303 1.9 23.3 1.0 C14 A:XMM303 2.8 22.8 1.0 C10 A:XMM303 2.9 23.6 1.0 CL A:XMM303 3.3 29.0 1.0 C12 A:XMM303 4.1 24.2 1.0 C8 A:XMM303 4.2 20.4 1.0 C9 A:XMM303 4.7 22.7 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man


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 Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man within 5.0Å range: probe atom residue distance (Å) B Occ B:Br303 b:71.2 occ:1.00 BR B:XMM303 0.0 71.2 1.0 C13 B:XMM303 1.8 40.2 1.0 C10 B:XMM303 2.7 34.2 1.0 C14 B:XMM303 2.8 33.1 1.0 CL B:XMM303 3.0 45.4 1.0 C8 B:XMM303 4.1 32.1 1.0 C12 B:XMM303 4.1 32.9 1.0 O B:HOH608 4.5 35.0 1.0 C9 B:XMM303 4.6 31.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man


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 Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man within 5.0Å range: probe atom residue distance (Å) B Occ C:Br303 b:36.5 occ:1.00 BR C:XMM303 0.0 36.5 1.0 C13 C:XMM303 1.8 33.3 1.0 C10 C:XMM303 2.8 33.2 1.0 C14 C:XMM303 2.8 28.6 1.0 CL C:XMM303 3.2 40.1 1.0 C12 C:XMM303 4.1 31.7 1.0 C8 C:XMM303 4.2 31.4 1.0 C9 C:XMM303 4.7 34.6 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man


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 Dioclea Reflexa Seed Lectin (Drfl) in Complex with X-Man within 5.0Å range: probe atom residue distance (Å) B Occ D:Br303 b:77.0 occ:1.00 BR D:XMM303 0.0 77.0 1.0 C13 D:XMM303 1.9 51.5 1.0 C10 D:XMM303 2.8 44.1 1.0 C14 D:XMM303 2.9 45.7 1.0 CL D:XMM303 3.1 52.2 1.0 C12 D:XMM303 4.2 41.1 1.0 C8 D:XMM303 4.2 38.5 1.0 O D:HOH546 4.3 41.6 1.0 C9 D:XMM303 4.8 42.9 1.0

V.R.Pinto-Junior, V.J.Osterne, M.Q.Santiago, J.L.Correia, F.N.Pereira-Junior, R.B.Leal, M.G.Pereira, L.S.Chicas, C.S.Nagano, B.A.Rocha, J.C.Silva-Filho, W.P.Ferreira, C.R.Rocha, K.S.Nascimento, A.M.Assreuy, B.S.Cavada. Structural Studies of A Vasorelaxant Lectin From Dioclea Reflexa Hook Seeds: Crystal Structure, Molecular Docking and Dynamics. Int. J. Biol. Macromol. V. 98 12 2017.
ISSN: ISSN 1879-0003
PubMed: 28130130
DOI: 10.1016/J.IJBIOMAC.2017.01.092