Chlorine in PDB 3hwf: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo, PDB code: 3hwf was solved by M.C.Clifton, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.00 / 3.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.802, 114.802, 118.352, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 27.2

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo also contains other interesting chemical elements:

Iron	(Fe)	3 atoms
Sodium	(Na)	4 atoms

The binding sites of Chlorine atom in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo (pdb code 3hwf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo, PDB code: 3hwf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl184 b:63.2 occ:1.00 NZ A:LYS134 3.7 19.3 1.0 OH A:TYR52 3.8 22.9 1.0 C4 A:TC2183 4.1 50.1 1.0 C3 A:TC2183 4.1 50.7 1.0 CD1 A:LEU36 4.2 19.2 1.0 C5 A:TC2183 4.4 50.2 1.0 C2 A:TC2183 4.4 51.0 1.0 O15 A:TC2183 4.5 51.5 1.0 CD1 A:ILE41 4.5 26.3 1.0 CZ A:TYR52 4.5 23.2 1.0 O39 A:TC2183 4.6 36.7 1.0 C6 A:TC2183 4.7 50.4 1.0 C1 A:TC2183 4.7 51.5 1.0 O4 A:SO4180 4.7 79.2 1.0 C13 A:TC2183 4.8 48.6 1.0 CD A:LYS134 4.8 19.9 1.0 CE A:LYS134 4.8 19.2 1.0 CE1 A:TYR52 4.8 23.5 1.0 CD2 A:LEU36 5.0 20.8 1.0 CG A:LEU36 5.0 20.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo


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 Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl183 b:51.1 occ:1.00 OH C:TYR52 3.7 15.3 1.0 NZ C:LYS134 3.9 15.8 1.0 C10 C:TC2182 4.1 51.9 1.0 CD1 C:LEU36 4.2 16.9 1.0 C5 C:TC2182 4.2 48.0 1.0 C4 C:TC2182 4.2 47.8 1.0 C6 C:TC2182 4.2 48.7 1.0 C3 C:TC2182 4.3 47.7 1.0 C1 C:TC2182 4.3 49.6 1.0 C2 C:TC2182 4.3 48.4 1.0 CZ C:TYR52 4.4 16.8 1.0 O39 C:TC2182 4.4 41.6 1.0 C13 C:TC2182 4.4 49.9 1.0 CD C:LYS134 4.4 16.7 1.0 N9 C:TC2182 4.7 51.7 1.0 CD1 C:ILE41 4.7 26.6 1.0 CE1 C:TYR52 4.8 17.1 1.0 CE C:LYS134 4.8 16.0 1.0 O15 C:TC2182 4.9 47.0 1.0 O3 C:SO4180 4.9 66.0 1.0 O14 C:TC2182 5.0 47.9 1.0

M.C.Clifton, P.B.Rupert, T.M.Hoette, K.N.Raymond, R.J.Abergel, R.K.Strong. Parsing the Functional Specificity of Siderocalin / Lipocalin 2 / Ngal For Siderophores and Related Small-Molecule Ligands To Be Published.