Iron in PDB 6h1i: Crystal Structure of Human Pirin in Complex with Bisamide Compound 2

All present enzymatic activity of Crystal Structure of Human Pirin in Complex with Bisamide Compound 2:
1.13.11.24;

The structure of Crystal Structure of Human Pirin in Complex with Bisamide Compound 2, PDB code: 6h1i was solved by S.Ali, Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.90 / 1.69
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.054, 67.152, 107.244, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.4

The binding sites of Iron atom in the Crystal Structure of Human Pirin in Complex with Bisamide Compound 2 (pdb code 6h1i). 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 Human Pirin in Complex with Bisamide Compound 2, PDB code: 6h1i:

Iron binding site 1 out of 1 in the Crystal Structure of Human Pirin in Complex with Bisamide Compound 2


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 Human Pirin in Complex with Bisamide Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:19.3 occ:0.97 O A:HOH406 2.1 5.9 0.4 NE2 A:HIS56 2.1 17.1 1.0 NE2 A:HIS58 2.1 17.7 1.0 NE2 A:HIS101 2.2 21.1 1.0 O A:HOH504 2.4 28.6 1.0 OE2 A:GLU103 2.5 28.3 1.0 O A:HOH406 2.8 27.3 0.6 CE1 A:HIS56 3.0 17.6 1.0 CD2 A:HIS56 3.1 19.0 1.0 CE1 A:HIS58 3.1 17.3 1.0 CD2 A:HIS58 3.1 17.8 1.0 CE1 A:HIS101 3.1 21.1 1.0 CD2 A:HIS101 3.2 21.5 1.0 CD A:GLU103 3.5 33.2 1.0 OE1 A:GLU103 3.8 23.7 1.0 ND1 A:HIS56 4.1 19.1 1.0 CG A:HIS56 4.2 19.0 1.0 ND1 A:HIS58 4.2 19.3 1.0 O1 A:FJH305 4.2 22.3 0.7 CG A:HIS58 4.2 16.7 1.0 ND1 A:HIS101 4.2 22.4 1.0 CG A:HIS101 4.3 19.9 1.0 OE1 A:GLN115 4.3 18.0 1.0 O A:FJH305 4.5 25.8 0.7 CG A:GLU103 4.7 18.8 1.0 NE2 A:GLN115 4.8 25.3 1.0 CG2 A:THR63 4.9 19.8 1.0 OG1 A:THR63 4.9 19.7 1.0 CE A:MET93 5.0 17.7 0.7

J.Meyers, N.E.A.Chessum, S.Ali, N.Y.Mok, B.Wilding, A.E.Pasqua, M.Rowlands, M.J.Tucker, L.E.Evans, C.S.Rye, L.O'fee, Y.V.Le Bihan, R.Burke, M.Carter, P.Workman, J.Blagg, N.Brown, R.L.M.Van Montfort, K.Jones, M.D.Cheeseman. Privileged Structures and Polypharmacology Within and Between Protein Families. Acs Med Chem Lett V. 9 1199 2018.
ISSN: ISSN 1948-5875
PubMed: 30613326
DOI: 10.1021/ACSMEDCHEMLETT.8B00364