Iron in PDB 5v1b: Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine

All present enzymatic activity of Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine:
1.14.11.29;

The structure of Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine, PDB code: 5v1b was solved by R.J.Skene, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.34 / 2.49
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	66.717, 112.082, 66.223, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 23.6

The binding sites of Iron atom in the Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine (pdb code 5v1b). 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 Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine, PDB code: 5v1b:

Iron binding site 1 out of 1 in the Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Structure of PHD1 in Complex with 1,2,4-Triazolo-[1,5-A]Pyridine within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:64.1 occ:1.00 N14 A:8UY504 2.1 65.7 1.0 OD1 A:ASP299 2.1 50.2 1.0 NE2 A:HIS358 2.3 54.7 1.0 NE2 A:HIS297 2.5 59.0 1.0 O A:HOH619 2.7 43.6 1.0 C15 A:8UY504 3.0 64.7 1.0 O A:HOH672 3.0 74.2 1.0 C13 A:8UY504 3.0 66.4 1.0 CD2 A:HIS297 3.2 57.8 1.0 CG A:ASP299 3.2 51.1 1.0 CE1 A:HIS358 3.2 55.0 1.0 CD2 A:HIS358 3.3 54.8 1.0 C12 A:8UY504 3.6 66.1 1.0 OD2 A:ASP299 3.6 51.4 1.0 CE1 A:HIS297 3.6 60.6 1.0 N16 A:8UY504 4.1 64.4 1.0 N17 A:8UY504 4.2 66.7 1.0 ND1 A:HIS358 4.3 54.7 1.0 CG A:HIS297 4.4 59.6 1.0 CG A:HIS358 4.4 54.8 1.0 CB A:ASP299 4.5 53.0 1.0 ND1 A:HIS297 4.6 61.3 1.0 O A:HOH673 4.7 62.9 1.0 CA A:ASP299 4.7 53.4 1.0 N A:ASP299 4.8 54.9 1.0 O A:HOH688 4.9 76.5 1.0 CZ A:PHE350 4.9 49.0 1.0 C11 A:8UY504 4.9 66.1 1.0

S.Ahmed, A.Ayscough, G.R.Barker, H.E.Canning, R.Davenport, R.Downham, D.Harrison, K.Jenkins, N.Kinsella, D.G.Livermore, S.Wright, A.D.Ivetac, R.Skene, S.J.Wilkens, N.A.Webster, A.G.Hendrick. 1,2,4-Triazolo-[1,5-A]Pyridine Hif Prolylhydroxylase Domain-1 (Phd-1) Inhibitors with A Novel Monodentate Binding Interaction. J. Med. Chem. V. 60 5663 2017.
ISSN: ISSN 1520-4804
PubMed: 28594552
DOI: 10.1021/ACS.JMEDCHEM.7B00352