Iron in PDB 3tod: Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution

The structure of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution, PDB code: 3tod was solved by P.K.Shukla, L.Gautam, M.Sinha, P.Kaur, S.Sharma, T.P.Singh, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	62.39 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	62.415, 49.977, 65.289, 90.00, 107.14, 90.00
R / Rfree (%)	20 / 23.6

The structure of Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Iron atom in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution (pdb code 3tod). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution, PDB code: 3tod:

Iron binding site 1 out of 1 in the Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution


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 C-Lobe of Bovine Lactoferrin Complexed with 1- Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe694 b:9.7 occ:1.00 OH A:TYR526 2.0 9.2 1.0 OH A:TYR433 2.1 11.5 1.0 OD1 A:ASP395 2.1 9.5 1.0 O2 A:CO3697 2.1 9.1 1.0 NE2 A:HIS595 2.2 12.0 1.0 O1 A:CO3697 2.3 10.8 1.0 C A:CO3697 2.5 7.5 1.0 CZ A:TYR433 3.1 9.8 1.0 CZ A:TYR526 3.1 10.4 1.0 CG A:ASP395 3.2 11.5 1.0 CD2 A:HIS595 3.2 12.3 1.0 CE1 A:HIS595 3.2 10.6 1.0 CE1 A:TYR433 3.6 10.5 1.0 CB A:ASP395 3.7 9.5 1.0 CE1 A:TYR526 3.7 8.9 1.0 O3 A:CO3697 3.8 10.7 1.0 O A:HOH33 3.9 12.9 1.0 O A:HOH1 3.9 10.3 1.0 CE2 A:TYR433 4.0 10.9 1.0 CE2 A:TYR526 4.0 9.7 1.0 OD2 A:ASP395 4.2 11.8 1.0 CG A:HIS595 4.3 8.3 1.0 ND1 A:HIS595 4.3 10.0 1.0 NH2 A:ARG463 4.4 11.4 1.0 CB A:THR464 4.4 9.7 1.0 CA A:ASP395 4.4 8.4 1.0 N A:THR464 4.7 9.8 1.0 N A:ALA465 4.7 10.7 1.0 NE A:ARG463 4.7 10.4 1.0 OG1 A:THR464 4.7 10.6 1.0 CD1 A:TYR433 4.9 12.2 1.0 N A:GLY396 5.0 10.5 1.0

P.K.Shukla, L.Gautam, M.Sinha, P.Kaur, S.Sharma, T.P.Singh. Crystal Structure of C-Lobe of Bovine Lactoferrin Complexed with 1-Butyl-1H-Pyrazole-5-Carboxylic Acid at 1.38 A Resolution To Be Published.