Iron in PDB 5gix: Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2

The structure of Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2, PDB code: 5gix was solved by F.Yang, J.Qi, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.13 / 2.80
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	38.472, 94.550, 96.105, 104.90, 89.90, 100.86
R / Rfree (%)	20.9 / 26.8

The binding sites of Iron atom in the Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2 (pdb code 5gix). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2, PDB code: 5gix:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:0.1 occ:1.00 FE1 A:6WF601 0.0 0.1 1.0 NE2 A:HIS242 1.6 62.9 1.0 N15 A:6WF601 1.6 79.4 1.0 S09 A:6WF601 1.7 90.4 1.0 NZ A:LYS199 1.8 74.5 1.0 O11 A:6WF601 1.9 60.7 1.0 CE1 A:HIS242 2.4 63.8 1.0 C14 A:6WF601 2.5 73.6 1.0 C02 A:6WF601 2.6 46.8 1.0 C12 A:6WF601 2.7 69.5 1.0 CD2 A:HIS242 2.7 56.1 1.0 N01 A:6WF601 2.7 0.2 1.0 C13 A:6WF601 3.0 42.7 1.0 CE A:LYS199 3.1 69.0 1.0 H4 A:6WF601 3.4 88.3 1.0 H2 A:6WF601 3.4 0.3 1.0 ND1 A:HIS242 3.5 59.8 1.0 CG A:HIS242 3.7 50.7 1.0 C23 A:6WF601 4.0 76.9 1.0 N03 A:6WF601 4.0 48.4 1.0 CD A:LYS199 4.2 62.4 1.0 H23 A:6WF601 4.3 92.3 1.0 C16 A:6WF601 4.4 45.1 1.0 H82 A:6WF601 4.5 59.8 1.0 H81 A:6WF601 4.6 59.8 1.0 C08 A:6WF601 4.7 49.8 1.0 CG A:LYS199 4.8 58.1 1.0 H41 A:6WF601 4.8 54.5 1.0 H21 A:6WF601 4.9 52.6 1.0 C04 A:6WF601 5.0 45.4 1.0

Iron binding site 2 out of 2 in the Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Human Serum Albumin-Palmitic Acid-Fe(HN3PIT)CL2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:0.1 occ:1.00 FE1 B:6WF601 0.0 0.1 1.0 N15 B:6WF601 1.6 79.4 1.0 S09 B:6WF601 1.8 87.1 1.0 O11 B:6WF601 1.9 64.1 1.0 NZ B:LYS199 2.2 44.6 1.0 NE2 B:HIS242 2.2 68.8 1.0 C14 B:6WF601 2.6 73.4 1.0 N01 B:6WF601 2.6 0.8 1.0 CE1 B:HIS242 2.7 68.8 1.0 H2 B:6WF601 2.7 0.5 1.0 H4 B:6WF601 2.7 88.0 1.0 C02 B:6WF601 2.8 52.9 1.0 C12 B:6WF601 2.8 59.6 1.0 CD2 B:HIS242 3.1 63.7 1.0 C13 B:6WF601 3.1 48.1 1.0 CE B:LYS199 3.2 45.3 1.0 ND1 B:HIS242 3.6 63.2 1.0 CD B:LYS199 3.8 52.5 1.0 CG B:HIS242 3.9 56.8 1.0 N03 B:6WF601 4.1 56.8 1.0 C23 B:6WF601 4.1 64.5 1.0 H81 B:6WF601 4.2 72.8 1.0 H23 B:6WF601 4.5 77.4 1.0 C16 B:6WF601 4.5 53.8 1.0 C08 B:6WF601 4.6 60.7 1.0 H82 B:6WF601 4.7 72.8 1.0 CD2 B:LEU238 5.0 34.7 1.0

J.Qi, Y.Gou, Y.Zhang, K.Yang, S.Chen, L.Liu, X.Wu, T.Wang, W.Zhang, F.Yang. Developing Anticancer Ferric Prodrugs Based on the N-Donor Residues of Human Serum Albumin Carrier Iia Subdomain J. Med. Chem. V. 59 7497 2016.
ISSN: ISSN 1520-4804
PubMed: 27441502
DOI: 10.1021/ACS.JMEDCHEM.6B00509