Iron in PDB 3hwe: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam, PDB code: 3hwe 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)	48.17 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	115.428, 115.428, 119.289, 90.00, 90.00, 90.00
R / Rfree (%)	22.8 / 28.5

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

Sodium

(Na)

4 atoms

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


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-Bishacam within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe179 b:34.4 occ:1.00 O2 A:RKS181 2.0 48.2 1.0 O1 A:RKS180 2.1 42.8 1.0 O7 A:RKS181 2.2 49.4 1.0 O6 A:RKS181 2.2 49.6 1.0 O1 A:RKS181 2.2 49.3 1.0 O2 A:RKS180 2.3 42.5 1.0 C4 A:RKS181 2.8 48.8 1.0 C2 A:RKS181 2.9 49.2 1.0 C20 A:RKS181 2.9 49.6 1.0 C2 A:RKS180 3.0 43.1 1.0 N2 A:RKS181 3.0 50.1 1.0 C4 A:RKS180 3.1 43.0 1.0 OH A:TYR106 4.1 25.7 1.0 C5 A:RKS181 4.1 49.0 1.0 NZ A:LYS125 4.2 27.3 1.0 C1 A:RKS181 4.3 49.7 1.0 NZ A:LYS134 4.3 24.0 1.0 C1 A:RKS180 4.3 44.2 1.0 C21 A:RKS181 4.4 49.4 1.0 C19 A:RKS181 4.4 50.8 1.0 C5 A:RKS180 4.4 43.0 1.0 N1 A:RKS180 4.5 49.2 1.0 CE2 A:TYR106 4.6 25.9 1.0 N1 A:RKS181 4.7 51.7 1.0 C17 A:RKS181 4.8 52.5 1.0 NE1 A:TRP79 4.8 32.7 1.0 CD A:LYS125 4.8 27.4 1.0 C18 A:RKS181 4.9 51.7 1.0 CZ A:TYR106 4.9 25.6 1.0 CE A:LYS134 4.9 23.9 1.0 CE A:LYS125 4.9 27.2 1.0 C8 A:RKS180 5.0 46.2 1.0

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


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-Bishacam within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe179 b:48.8 occ:1.00 O1 B:RKS180 1.8 55.8 0.5 O1 B:RKS180 1.9 52.7 0.5 O9 B:RKS181 2.0 54.4 1.0 O10 B:RKS181 2.1 53.7 1.0 O1 B:RKS181 2.2 53.0 1.0 O2 B:RKS181 2.4 52.7 1.0 C24 B:RKS181 2.8 54.0 1.0 N3 B:RKS181 2.8 54.1 1.0 C2 B:RKS180 2.9 56.1 0.5 C2 B:RKS180 3.0 53.0 0.5 C2 B:RKS181 3.0 53.4 1.0 O2 B:RKS180 3.0 55.9 0.5 O2 B:RKS180 3.0 52.8 0.5 C4 B:RKS181 3.1 53.2 1.0 C4 B:RKS180 3.4 56.1 0.5 C4 B:RKS180 3.4 53.0 0.5 N1 B:RKS180 3.9 54.3 0.5 N1 B:RKS180 3.9 57.6 0.5 C1 B:RKS180 4.1 56.4 0.5 C1 B:RKS180 4.2 53.3 0.5 C23 B:RKS181 4.2 54.3 1.0 OH B:TYR106 4.3 37.8 1.0 C25 B:RKS181 4.3 54.4 1.0 C1 B:RKS181 4.3 53.9 1.0 NZ B:LYS125 4.3 40.8 1.0 NZ B:LYS134 4.3 44.5 1.0 C5 B:RKS181 4.4 53.4 1.0 C8 B:RKS180 4.5 56.8 0.5 C8 B:RKS180 4.5 53.7 0.5 N1 B:RKS181 4.6 55.0 1.0 CE2 B:TYR106 4.7 37.9 1.0 C9 B:RKS180 4.8 58.1 0.5 C9 B:RKS180 4.8 54.7 0.5 C5 B:RKS180 4.8 56.0 0.5 C5 B:RKS180 4.8 53.0 0.5 C14 B:RKS181 4.8 54.4 1.0 CE B:LYS134 4.9 44.5 1.0 CZ B:TYR106 5.0 37.5 1.0

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


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-Bishacam within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe179 b:36.1 occ:1.00 O7 C:RKS181 2.0 48.3 1.0 O1 C:RKS180 2.0 38.9 1.0 O6 C:RKS181 2.1 49.8 1.0 O1 C:RKS181 2.2 52.6 1.0 O2 C:RKS181 2.3 52.1 1.0 O2 C:RKS180 2.4 39.4 1.0 C20 C:RKS181 2.7 48.9 1.0 N2 C:RKS181 2.8 50.0 1.0 C2 C:RKS180 2.9 39.8 1.0 C2 C:RKS181 3.0 53.0 1.0 C4 C:RKS181 3.1 52.8 1.0 C4 C:RKS180 3.1 39.6 1.0 O C:HOH214 3.4 37.9 1.0 NZ C:LYS134 3.8 21.1 1.0 O C:HOH188 3.9 19.4 1.0 C21 C:RKS181 4.2 48.4 1.0 C19 C:RKS181 4.2 51.0 1.0 C1 C:RKS180 4.2 40.3 1.0 NZ C:LYS125 4.3 23.2 1.0 OH C:TYR106 4.3 18.8 1.0 CZ2 C:TRP79 4.3 32.7 1.0 C1 C:RKS181 4.3 53.6 1.0 N1 C:RKS180 4.4 44.4 1.0 C5 C:RKS181 4.4 52.9 1.0 C5 C:RKS180 4.4 39.3 1.0 CE C:LYS134 4.5 20.8 1.0 CE2 C:TYR106 4.7 19.2 1.0 C8 C:RKS180 4.8 41.6 1.0 CH2 C:TRP79 4.9 33.0 1.0 CD C:LYS125 5.0 23.2 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.