Iron in PDB 1x8u: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Carboxymycobactin T

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Carboxymycobactin T, PDB code: 1x8u was solved by M.A.Holmes, W.Paulsene, X.Jide, C.Ratledge, R.K.Strong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.800, 114.800, 119.100, 90.00, 90.00, 90.00
R / Rfree (%)	22 / 25.3

The binding sites of Iron atom in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Carboxymycobactin T (pdb code 1x8u). 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 Carboxymycobactin T, PDB code: 1x8u:
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 Carboxymycobactin T


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 Carboxymycobactin T within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe200 b:33.8 occ:1.00 FE A:CM2200 0.0 33.8 1.0 O2 A:CM2200 2.0 33.2 1.0 O46 A:CM2200 2.0 37.5 1.0 O36 A:CM2200 2.0 37.9 1.0 O44 A:CM2200 2.1 38.8 1.0 N11 A:CM2200 2.1 34.9 1.0 O38 A:CM2200 2.2 38.0 1.0 C45 A:CM2200 2.8 40.8 1.0 N35 A:CM2200 2.8 38.5 1.0 N43 A:CM2200 2.9 40.5 1.0 C37 A:CM2200 2.9 39.1 1.0 C10 A:CM2200 3.0 32.1 1.0 C3 A:CM2200 3.0 28.8 1.0 C12 A:CM2200 3.3 36.4 1.0 C8 A:CM2200 3.5 28.3 1.0 N17 A:CM2200 3.7 40.4 1.0 O A:HOH230 3.8 50.9 1.0 NZ A:LYS134 3.8 27.6 1.0 C15 A:CM2200 3.9 38.7 1.0 NZ A:LYS125 4.1 31.8 1.0 C34 A:CM2200 4.2 37.5 1.0 C4 A:CM2200 4.3 26.4 1.0 O14 A:CM2200 4.3 33.7 1.0 C42 A:CM2200 4.3 39.5 1.0 C47 A:CM2200 4.3 43.1 1.0 C30 A:CM2200 4.4 40.3 1.0 C13 A:CM2200 4.5 35.2 1.0 O A:HOH234 4.6 36.4 1.0 C40 A:CM2200 4.7 41.4 1.0 C33 A:CM2200 4.8 37.2 1.0 N29 A:CM2200 4.9 42.4 1.0 C18 A:CM2200 4.9 42.4 1.0 C31 A:CM2200 4.9 38.5 1.0 C7 A:CM2200 4.9 27.6 1.0 CE A:LYS134 4.9 28.0 1.0 C48 A:CM2200 5.0 44.0 1.0 C39 A:CM2200 5.0 41.1 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Carboxymycobactin T


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 Carboxymycobactin T within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe200 b:56.5 occ:1.00 FE B:CM2200 0.0 56.5 1.0 O2 B:CM2200 2.0 57.0 1.0 O36 B:CM2200 2.0 57.4 1.0 O44 B:CM2200 2.0 58.5 1.0 O46 B:CM2200 2.1 57.9 1.0 O38 B:CM2200 2.1 57.0 1.0 N11 B:CM2200 2.2 58.1 1.0 N35 B:CM2200 2.8 57.2 1.0 C45 B:CM2200 2.8 58.6 1.0 C37 B:CM2200 2.9 57.9 1.0 N43 B:CM2200 2.9 59.1 1.0 C3 B:CM2200 3.0 56.4 1.0 C10 B:CM2200 3.0 57.3 1.0 C12 B:CM2200 3.3 58.4 1.0 C8 B:CM2200 3.5 56.5 1.0 N17 B:CM2200 3.7 60.5 1.0 C15 B:CM2200 3.9 59.5 1.0 NZ B:LYS134 4.0 49.6 1.0 C34 B:CM2200 4.2 58.9 1.0 C4 B:CM2200 4.3 56.4 1.0 C42 B:CM2200 4.3 59.2 1.0 O14 B:CM2200 4.3 59.1 1.0 C30 B:CM2200 4.4 59.4 1.0 C47 B:CM2200 4.4 58.7 1.0 NZ B:LYS125 4.4 47.6 1.0 C13 B:CM2200 4.5 58.8 1.0 C40 B:CM2200 4.6 60.1 1.0 O B:HOH204 4.6 42.5 1.0 C50 B:CM2200 4.7 60.0 1.0 N29 B:CM2200 4.8 61.6 1.0 C18 B:CM2200 4.9 60.8 1.0 C33 B:CM2200 5.0 58.1 1.0 C7 B:CM2200 5.0 55.1 1.0 C31 B:CM2200 5.0 58.9 1.0

Iron binding site 3 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Carboxymycobactin T


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 Carboxymycobactin T within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe200 b:35.6 occ:1.00 FE C:CM2200 0.0 35.6 1.0 O2 C:CM2200 2.0 32.4 1.0 O46 C:CM2200 2.0 39.2 1.0 O36 C:CM2200 2.0 37.6 1.0 O44 C:CM2200 2.0 38.2 1.0 O38 C:CM2200 2.1 36.7 1.0 N11 C:CM2200 2.2 33.5 1.0 N35 C:CM2200 2.8 35.0 1.0 C45 C:CM2200 2.8 43.6 1.0 C37 C:CM2200 2.9 38.4 1.0 N43 C:CM2200 2.9 43.5 1.0 C3 C:CM2200 3.0 25.9 1.0 C10 C:CM2200 3.0 30.1 1.0 C12 C:CM2200 3.3 35.9 1.0 C8 C:CM2200 3.5 23.1 1.0 N17 C:CM2200 3.6 40.0 1.0 C15 C:CM2200 3.9 36.9 1.0 NZ C:LYS134 4.0 18.2 1.0 NZ C:LYS125 4.1 35.2 1.0 C34 C:CM2200 4.2 33.8 1.0 C4 C:CM2200 4.3 24.2 1.0 C42 C:CM2200 4.3 44.9 1.0 C47 C:CM2200 4.3 44.6 1.0 O14 C:CM2200 4.3 32.8 1.0 C30 C:CM2200 4.4 38.1 1.0 C13 C:CM2200 4.5 35.1 1.0 C40 C:CM2200 4.7 44.5 1.0 N29 C:CM2200 4.7 42.9 1.0 O C:HOH238 4.8 26.3 1.0 CE C:LYS134 4.9 18.7 1.0 C18 C:CM2200 4.9 44.4 1.0 C7 C:CM2200 4.9 21.8 1.0 C33 C:CM2200 4.9 32.1 1.0 C48 C:CM2200 5.0 45.5 1.0 C31 C:CM2200 5.0 33.4 1.0 C39 C:CM2200 5.0 45.9 1.0

M.A.Holmes, W.Paulsene, X.Jide, C.Ratledge, R.K.Strong. Siderocalin (Lcn 2) Also Binds Carboxymycobactins, Potentially Defending Against Mycobacterial Infections Through Iron Sequestration Structure V. 13 29 2005.
ISSN: ISSN 0969-2126
PubMed: 15642259
DOI: 10.1016/J.STR.2004.10.009