Iron 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:

Chlorine	(Cl)	2 atoms
Sodium	(Na)	4 atoms

The binding sites of Iron 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 Iron atom.
In total 3 binding sites of Iron where determined in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo, PDB code: 3hwf:
Jump to Iron binding site number: 1; 2; 3;

Iron binding site 1 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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:Fe179 b:23.5 occ:1.00 O40 A:TC2183 1.9 34.5 1.0 O14 A:TC2183 2.1 51.1 1.0 O15 A:TC2183 2.1 51.5 1.0 O29 A:TC2183 2.2 47.7 1.0 O39 A:TC2183 2.3 36.7 1.0 O30 A:TC2183 2.5 47.0 1.0 C35 A:TC2183 2.8 35.5 1.0 C2 A:TC2183 2.8 51.0 1.0 C3 A:TC2183 2.9 50.7 1.0 C34 A:TC2183 3.0 36.4 1.0 N24 A:TC2183 3.1 48.1 1.0 C25 A:TC2183 3.2 47.5 1.0 NZ A:LYS134 3.8 19.3 1.0 OH A:TYR106 4.0 22.1 1.0 C36 A:TC2183 4.1 35.4 1.0 C1 A:TC2183 4.2 51.5 1.0 C4 A:TC2183 4.2 50.1 1.0 NE1 A:TRP79 4.3 33.3 1.0 C33 A:TC2183 4.3 37.2 1.0 C23 A:TC2183 4.3 48.4 1.0 N20 A:TC2183 4.4 49.5 1.0 C26 A:TC2183 4.5 47.2 1.0 CE2 A:TYR106 4.5 22.7 1.0 CE A:LYS134 4.7 19.2 1.0 C10 A:TC2183 4.7 52.1 1.0 CZ A:TYR106 4.7 22.5 1.0 C7 A:TC2183 4.9 52.7 1.0 N17 A:TC2183 4.9 43.8 1.0 CE A:LYS125 4.9 29.4 1.0 C21 A:TC2183 4.9 49.1 1.0 CD1 A:TRP79 5.0 32.8 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe 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 B:Fe179 b:48.1 occ:1.00 O15 B:TC2181 1.8 32.3 1.0 O29 B:TC2181 1.9 30.7 1.0 O39 B:TC2181 2.2 25.4 1.0 O40 B:TC2181 2.2 24.1 1.0 O30 B:TC2181 2.3 29.3 1.0 O14 B:TC2181 2.5 33.3 1.0 C3 B:TC2181 2.7 31.7 1.0 N24 B:TC2181 2.8 29.8 1.0 C34 B:TC2181 2.9 25.5 1.0 C35 B:TC2181 3.0 25.6 1.0 C25 B:TC2181 3.0 29.5 1.0 C2 B:TC2181 3.0 32.1 1.0 C4 B:TC2181 4.0 30.6 1.0 C23 B:TC2181 4.1 29.0 1.0 NZ B:LYS134 4.2 35.6 1.0 OH B:TYR106 4.2 35.0 1.0 N20 B:TC2181 4.2 30.8 1.0 C33 B:TC2181 4.3 26.1 1.0 C36 B:TC2181 4.3 26.5 1.0 C26 B:TC2181 4.3 28.4 1.0 C1 B:TC2181 4.4 30.5 1.0 NH2 B:ARG81 4.5 53.8 1.0 C21 B:TC2181 4.7 29.6 1.0 CE B:LYS134 4.7 36.2 1.0 CE2 B:TYR106 4.8 34.8 1.0 N17 B:TC2181 4.8 26.9 1.0 C31 B:TC2181 5.0 27.4 1.0 CZ B:TYR106 5.0 35.0 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-TRENCAM2-Hopo


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 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:Fe179 b:32.6 occ:1.00 O40 C:TC2182 2.0 38.9 1.0 O29 C:TC2182 2.1 50.6 1.0 O15 C:TC2182 2.1 47.0 1.0 O14 C:TC2182 2.2 47.9 1.0 O39 C:TC2182 2.2 41.6 1.0 O30 C:TC2182 2.6 50.0 1.0 C35 C:TC2182 2.8 40.2 1.0 C34 C:TC2182 2.9 40.9 1.0 C3 C:TC2182 2.9 47.7 1.0 C2 C:TC2182 2.9 48.4 1.0 N24 C:TC2182 3.1 51.2 1.0 C25 C:TC2182 3.2 50.8 1.0 NZ C:LYS134 3.8 15.8 1.0 NZ C:LYS125 4.0 24.1 1.0 C36 C:TC2182 4.1 40.2 1.0 OH C:TYR106 4.1 17.4 1.0 C33 C:TC2182 4.2 41.5 1.0 C4 C:TC2182 4.2 47.8 1.0 C1 C:TC2182 4.3 49.6 1.0 C23 C:TC2182 4.3 51.2 1.0 N20 C:TC2182 4.5 53.0 1.0 C10 C:TC2182 4.5 51.9 1.0 C26 C:TC2182 4.6 50.8 1.0 CE2 C:TYR106 4.7 15.0 1.0 CE C:LYS134 4.7 16.0 1.0 N17 C:TC2182 4.8 46.2 1.0 CZ2 C:TRP79 4.8 34.9 1.0 NE1 C:TRP79 4.8 34.6 1.0 C21 C:TC2182 4.8 51.9 1.0 C19 C:TC2182 4.9 52.9 1.0 C18 C:TC2182 4.9 52.2 1.0 CZ C:TYR106 4.9 15.8 1.0 CD C:LYS125 4.9 23.4 1.0 C31 C:TC2182 5.0 43.6 1.0 C7 C:TC2182 5.0 51.2 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.