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

Protein crystallography data

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

Other elements in 3hwe:

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

Sodium (Na) 4 atoms

Iron Binding Sites:

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 3hwe

Go back to Iron Binding Sites List in 3hwe
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 3hwe

Go back to Iron Binding Sites List in 3hwe
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 3hwe

Go back to Iron Binding Sites List in 3hwe
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

Reference:

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.
Page generated: Tue Aug 5 02:06:19 2025

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