Chlorine 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
Bromine	(Br)	4 atoms
Calcium	(Ca)	4 atoms

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

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:29.0 occ:1.00 CL A:XMM303 0.0 29.0 1.0 C10 A:XMM303 1.7 23.6 1.0 C8 A:XMM303 2.7 20.4 1.0 C13 A:XMM303 2.8 23.3 1.0 O1 A:XMM303 3.2 17.7 1.0 BR A:XMM303 3.3 32.4 1.0 C1 A:XMM303 3.3 18.0 1.0 C7 A:XMM303 3.4 17.6 1.0 C2 A:XMM303 3.9 19.8 1.0 C14 A:XMM303 4.0 22.8 1.0 C9 A:XMM303 4.1 22.7 1.0 O A:HOH473 4.4 20.9 1.0 C12 A:XMM303 4.5 24.2 1.0 O5 A:XMM303 4.6 16.7 1.0 O2 A:XMM303 4.6 19.5 1.0 C11 A:XMM303 4.7 22.9 1.0 N1 A:XMM303 5.0 19.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:45.4 occ:1.00 CL B:XMM303 0.0 45.4 1.0 C10 B:XMM303 1.8 34.2 1.0 C13 B:XMM303 2.8 40.2 1.0 C8 B:XMM303 2.9 32.1 1.0 BR B:XMM303 3.0 71.2 1.0 O1 B:XMM303 3.4 26.0 1.0 C7 B:XMM303 3.6 27.9 1.0 C1 B:XMM303 3.6 26.1 1.0 O B:HOH608 3.9 35.0 1.0 C14 B:XMM303 4.1 33.1 1.0 C2 B:XMM303 4.1 26.4 1.0 C9 B:XMM303 4.2 31.4 1.0 O B:HOH474 4.4 28.9 1.0 C12 B:XMM303 4.6 32.9 1.0 O2 B:XMM303 4.7 24.6 1.0 O B:HOH605 4.8 38.9 1.0 C11 B:XMM303 4.8 30.7 1.0 O5 B:XMM303 4.9 27.1 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:40.1 occ:1.00 CL C:XMM303 0.0 40.1 1.0 C10 C:XMM303 1.8 33.2 1.0 C8 C:XMM303 2.8 31.4 1.0 C13 C:XMM303 2.8 33.3 1.0 BR C:XMM303 3.2 36.5 1.0 O1 C:XMM303 3.3 36.1 1.0 C7 C:XMM303 3.5 37.0 1.0 C1 C:XMM303 3.9 30.3 1.0 C14 C:XMM303 4.1 28.6 1.0 C2 C:XMM303 4.1 33.2 1.0 C9 C:XMM303 4.1 34.6 1.0 C12 C:XMM303 4.6 31.7 1.0 C11 C:XMM303 4.8 36.6 1.0 O2 C:XMM303 4.9 30.9 1.0

Chlorine 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 Chlorine with other atoms in the Cl 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:Cl303 b:52.2 occ:1.00 CL D:XMM303 0.0 52.2 1.0 C10 D:XMM303 1.7 44.1 1.0 C13 D:XMM303 2.7 51.5 1.0 C8 D:XMM303 2.8 38.5 1.0 BR D:XMM303 3.1 77.0 1.0 O1 D:XMM303 3.4 35.4 1.0 C1 D:XMM303 3.5 34.5 1.0 C7 D:XMM303 3.5 39.4 1.0 O D:HOH449 3.8 30.4 1.0 O D:HOH546 3.9 41.6 1.0 C2 D:XMM303 3.9 34.7 1.0 C14 D:XMM303 4.0 45.7 1.0 C9 D:XMM303 4.1 42.9 1.0 O2 D:XMM303 4.5 30.6 1.0 C12 D:XMM303 4.6 41.1 1.0 O5 D:XMM303 4.7 31.9 1.0 C11 D:XMM303 4.8 40.8 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