Sodium 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:

Iron

(Fe)

3 atoms

The binding sites of Sodium 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 Sodium atom.
In total 4 binding sites of Sodium where determined in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam, PDB code: 3hwe:
Jump to Sodium binding site number: 1; 2; 3; 4;

Sodium binding site 1 out of 4 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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:Na184 b:44.9 occ:1.00 NZ A:LYS75 3.9 31.7 1.0 CE A:LYS75 4.7 31.2 1.0

Sodium binding site 2 out of 4 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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 A:Na185 b:50.3 occ:1.00 N A:SER146 3.9 31.9 1.0 CB A:SER146 4.3 32.1 1.0 OG A:SER146 4.4 32.3 1.0 CA A:THR145 4.5 31.1 1.0 CB A:THR145 4.5 31.1 1.0 CA A:SER146 4.7 32.1 1.0 C A:THR145 4.7 31.5 1.0

Sodium binding site 3 out of 4 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na 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:Na182 b:34.0 occ:1.00 ND2 C:ASN114 3.8 18.9 1.0 CB C:ASN114 4.3 18.7 1.0 OE1 A:GLN117 4.5 31.4 1.0 CG C:ASN114 4.6 18.9 1.0 NE2 C:HIS118 4.7 21.2 1.0

Sodium binding site 4 out of 4 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Fe-Bishacam within 5.0Å range: probe atom residue distance (Å) B Occ C:Na183 b:42.3 occ:1.00 CG C:GLU147 4.0 28.5 1.0 CD C:GLU147 4.7 30.2 1.0 CB C:GLU147 4.8 27.3 1.0 OE2 C:GLU147 4.8 31.4 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.