Iron in PDB 3hwg: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2, PDB code: 3hwg 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)	46.93 / 2.19
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.084, 114.084, 118.422, 90.00, 90.00, 90.00
R / Rfree (%)	24.2 / 26.8

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2 also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	8 atoms

The binding sites of Iron atom in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2 (pdb code 3hwg). 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-Trencam-HOPO2, PDB code: 3hwg:
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-Trencam-HOPO2


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-Trencam-HOPO2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe179 b:28.7 occ:1.00 O7 A:QED180 1.9 46.1 1.0 O31 A:QED180 2.1 35.5 1.0 O30 A:QED180 2.1 36.9 1.0 O39 A:QED180 2.1 39.8 1.0 O40 A:QED180 2.3 36.6 1.0 O8 A:QED180 2.5 44.9 1.0 C26 A:QED180 2.8 36.5 1.0 N25 A:QED180 2.8 37.0 1.0 C2 A:QED180 2.8 45.7 1.0 N34 A:QED180 3.0 39.3 1.0 C35 A:QED180 3.0 38.6 1.0 C3 A:QED180 3.1 45.5 1.0 NZ A:LYS134 3.8 26.7 1.0 OH A:TYR106 4.0 27.8 1.0 NE1 A:TRP79 4.0 37.6 1.0 C27 A:QED180 4.1 36.2 1.0 C41 A:QED180 4.1 37.9 1.0 C1 A:QED180 4.2 46.5 1.0 C16 A:QED180 4.3 43.9 1.0 C33 A:QED180 4.3 41.0 1.0 O1 A:SO4191 4.3 65.0 0.8 C36 A:QED180 4.4 38.7 1.0 C4 A:QED180 4.5 45.4 1.0 CE A:LYS134 4.5 26.8 1.0 N11 A:QED180 4.6 47.5 1.0 CE2 A:TYR106 4.6 28.4 1.0 CD1 A:TRP79 4.7 36.8 1.0 C9 A:QED180 4.8 47.2 1.0 CZ A:TYR106 4.8 28.0 1.0 O3 A:SO4191 4.9 64.5 0.8 C24 A:QED180 4.9 43.2 1.0 N23 A:QED180 4.9 44.7 1.0 CE2 A:TRP79 4.9 38.1 1.0 C18 A:QED180 4.9 40.5 1.0 N17 A:QED180 5.0 42.1 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2


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-Trencam-HOPO2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe179 b:56.1 occ:1.00 O8 B:QED180 1.9 64.6 1.0 O31 B:QED180 2.1 57.5 1.0 O7 B:QED180 2.2 65.0 1.0 O39 B:QED180 2.3 63.6 1.0 O40 B:QED180 2.3 63.2 1.0 O30 B:QED180 2.4 58.0 1.0 C3 B:QED180 2.8 64.6 1.0 C2 B:QED180 2.9 64.7 1.0 C26 B:QED180 3.0 58.0 1.0 N25 B:QED180 3.1 58.1 1.0 C35 B:QED180 3.1 63.5 1.0 N34 B:QED180 3.1 63.6 1.0 NZ B:LYS134 3.6 50.7 1.0 C4 B:QED180 4.1 64.7 1.0 OH B:TYR106 4.1 45.0 1.0 C27 B:QED180 4.3 57.8 1.0 C1 B:QED180 4.4 64.8 1.0 CE B:LYS134 4.4 50.6 1.0 C33 B:QED180 4.4 63.9 1.0 C41 B:QED180 4.4 58.6 1.0 C36 B:QED180 4.5 63.5 1.0 O B:HOH187 4.5 69.6 1.0 C12 B:QED180 4.7 64.2 1.0 N17 B:QED180 4.8 60.5 1.0 CE2 B:TYR106 4.9 45.2 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Trencam-HOPO2


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-Trencam-HOPO2 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe179 b:29.6 occ:1.00 O7 C:QED180 1.9 48.3 1.0 O39 C:QED180 2.0 41.4 1.0 O31 C:QED180 2.2 31.8 1.0 O30 C:QED180 2.2 32.9 1.0 O40 C:QED180 2.3 38.2 1.0 O8 C:QED180 2.7 47.6 1.0 N34 C:QED180 2.9 40.8 1.0 C2 C:QED180 2.9 48.1 1.0 C35 C:QED180 3.0 40.0 1.0 C26 C:QED180 3.0 32.6 1.0 N25 C:QED180 3.0 33.6 1.0 C3 C:QED180 3.2 48.1 1.0 NZ C:LYS134 3.8 22.9 1.0 OH C:TYR106 3.9 19.1 1.0 O C:HOH195 4.0 34.5 1.0 NE1 C:TRP79 4.2 35.8 1.0 C33 C:QED180 4.2 41.9 1.0 NZ C:LYS125 4.2 27.5 1.0 C27 C:QED180 4.3 32.2 1.0 C1 C:QED180 4.3 48.8 1.0 C36 C:QED180 4.3 39.7 1.0 C41 C:QED180 4.3 34.5 1.0 C16 C:QED180 4.4 42.6 1.0 N11 C:QED180 4.6 48.9 1.0 C13 C:QED180 4.6 47.2 1.0 CE C:LYS134 4.6 22.8 1.0 C4 C:QED180 4.6 48.2 1.0 CE2 C:TYR106 4.7 19.9 1.0 O3 C:SO4193 4.7 82.6 0.8 C9 C:QED180 4.8 49.0 1.0 C24 C:QED180 4.8 43.7 1.0 CZ C:TYR106 4.8 19.5 1.0 CD1 C:TRP79 4.9 35.4 1.0 CE2 C:TRP79 5.0 36.4 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.