Iron in PDB 5jct: Crystal Structure of Human Pirin in Complex with A Chemical Probe Pyrrolidine 24

All present enzymatic activity of Crystal Structure of Human Pirin in Complex with A Chemical Probe Pyrrolidine 24:
1.13.11.24;

The structure of Crystal Structure of Human Pirin in Complex with A Chemical Probe Pyrrolidine 24, PDB code: 5jct was solved by S.Ali, R.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.92 / 1.73
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.148, 67.415, 107.062, 90.00, 90.00, 90.00
R / Rfree (%)	17.1 / 20.4

The binding sites of Iron atom in the Crystal Structure of Human Pirin in Complex with A Chemical Probe Pyrrolidine 24 (pdb code 5jct). 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 A Chemical Probe Pyrrolidine 24, PDB code: 5jct:

Iron binding site 1 out of 1 in the Crystal Structure of Human Pirin in Complex with A Chemical Probe Pyrrolidine 24


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 A Chemical Probe Pyrrolidine 24 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:24.2 occ:0.84 NE2 A:HIS56 2.1 25.6 1.0 NE2 A:HIS58 2.1 26.1 1.0 O A:HOH406 2.1 35.8 1.0 NE2 A:HIS101 2.2 25.2 1.0 O A:HOH560 2.3 28.9 1.0 OE2 A:GLU103 2.5 34.2 1.0 CE1 A:HIS56 3.0 26.3 1.0 CE1 A:HIS58 3.1 26.2 1.0 CE1 A:HIS101 3.1 24.4 1.0 CD2 A:HIS56 3.1 26.6 1.0 CD2 A:HIS58 3.1 26.2 1.0 CD2 A:HIS101 3.2 26.3 1.0 CD A:GLU103 3.5 44.9 1.0 OE1 A:GLU103 3.9 27.4 1.0 O A:6JQ305 4.2 30.2 0.7 ND1 A:HIS56 4.2 28.1 1.0 ND1 A:HIS58 4.2 27.7 1.0 CG A:HIS56 4.2 26.6 1.0 OE1 A:GLN115 4.2 24.7 1.0 CG A:HIS58 4.3 25.1 1.0 ND1 A:HIS101 4.3 26.5 1.0 CG A:HIS101 4.3 25.3 1.0 CG A:GLU103 4.6 29.9 1.0 O3 A:6JQ305 4.8 36.6 0.7 NE2 A:GLN115 4.8 29.9 1.0 CG2 A:THR63 4.8 20.6 1.0 OG1 A:THR63 4.8 27.0 1.0 CE A:MET93 4.9 27.2 1.0 CD A:GLN115 5.0 30.1 1.0

M.D.Cheeseman, N.E.Chessum, C.S.Rye, A.E.Pasqua, M.J.Tucker, B.Wilding, L.E.Evans, S.Lepri, M.Richards, S.Y.Sharp, S.Ali, M.Rowlands, L.O'fee, A.Miah, A.Hayes, A.T.Henley, M.Powers, R.Te Poele, E.De Billy, L.Pellegrino, F.Raynaud, R.Burke, R.L.Van Montfort, S.A.Eccles, P.Workman, K.Jones. Discovery of A Chemical Probe Bisamide (CCT251236): An Orally Bioavailable Efficacious Pirin Ligand From A Heat Shock Transcription Factor 1 (HSF1) Phenotypic Screen. J. Med. Chem. V. 60 180 2017.
ISSN: ISSN 1520-4804
PubMed: 28004573
DOI: 10.1021/ACS.JMEDCHEM.6B01055