Iron in PDB 3fw5: Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol, PDB code: 3fw5 was solved by M.C.Clifton, R.K.Strong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.62 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	114.904, 114.904, 119.164, 90.00, 90.00, 90.00
R / Rfree (%)	24.4 / 29

The structure of Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol also contains other interesting chemical elements:

Chlorine	(Cl)	1 atom
Sodium	(Na)	7 atoms

The binding sites of Iron atom in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol (pdb code 3fw5). 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 Ferric 4-Methyl-Catechol, PDB code: 3fw5:
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 Ferric 4-Methyl-Catechol


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 Ferric 4-Methyl-Catechol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe179 b:77.3 occ:1.00 O3 A:MCT180 2.6 55.7 1.0 OH A:TYR106 3.6 36.5 1.0 C3 A:MCT180 3.9 55.6 1.0 NZ A:LYS134 4.2 36.1 1.0 CE2 A:TYR106 4.3 36.5 1.0 C2 A:MCT180 4.3 55.5 1.0 NE A:ARG81 4.4 42.7 1.0 CZ A:TYR106 4.4 36.7 1.0 NZ A:LYS125 4.8 35.6 1.0 CD A:ARG81 4.8 41.2 1.0 NE1 A:TRP79 4.9 40.8 1.0 CE A:LYS134 5.0 35.5 1.0 CL A:CL184 5.0 49.9 1.0

Iron binding site 2 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol


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 Ferric 4-Methyl-Catechol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe179 b:85.0 occ:0.50 O4 B:MCT180 1.8 86.3 0.5 O3 B:MCT180 2.2 86.4 0.5 C4 B:MCT180 2.6 86.4 0.5 C3 B:MCT180 2.8 86.4 0.5 C5 B:MCT180 3.9 86.4 0.5 NZ B:LYS125 4.0 64.9 1.0 C2 B:MCT180 4.1 86.3 0.5 NZ B:LYS134 4.7 63.7 1.0 OH B:TYR106 5.0 62.8 1.0 C6 B:MCT180 5.0 86.3 0.5

Iron binding site 3 out of 3 in the Crystal Structure of Siderocalin (Ngal, Lipocalin 2) Complexed with Ferric 4-Methyl-Catechol


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 Ferric 4-Methyl-Catechol within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe179 b:60.2 occ:0.70 O3 C:MCT180 2.1 41.0 0.7 C3 C:MCT180 3.5 41.3 0.7 OH C:TYR106 3.7 28.0 1.0 NH2 C:ARG81 4.1 37.6 0.5 O C:HOH317 4.1 82.7 1.0 CE2 C:TYR106 4.1 27.6 1.0 NE C:ARG81 4.2 37.1 0.5 C2 C:MCT180 4.3 40.8 0.7 O4 C:MCT180 4.3 40.9 0.7 C4 C:MCT180 4.4 41.0 0.7 CZ C:TYR106 4.4 27.6 1.0 NZ C:LYS125 4.4 31.8 1.0 NZ C:LYS134 4.5 29.9 1.0 CZ C:ARG81 4.6 37.5 0.5 CD C:ARG81 5.0 38.1 0.5

G.Bao, M.Clifton, T.M.Hoette, K.Mori, S.X.Deng, A.Qiu, M.Viltard, D.Williams, N.Paragas, T.Leete, R.Kulkarni, X.Li, B.Lee, A.Kalandadze, A.J.Ratner, J.C.Pizarro, K.M.Schmidt-Ott, D.W.Landry, K.N.Raymond, R.K.Strong, J.Barasch. Iron Traffics in Circulation Bound to A Siderocalin (Ngal)-Catechol Complex. Nat.Chem.Biol. V. 6 602 2010.
ISSN: ISSN 1552-4450
PubMed: 20581821
DOI: 10.1038/NCHEMBIO.402