Iron in PDB 6n0k: The Complex of Ccg-257081 Bound to Pirin

All present enzymatic activity of The Complex of Ccg-257081 Bound to Pirin:
1.13.11.24;

The structure of The Complex of Ccg-257081 Bound to Pirin, PDB code: 6n0k was solved by E.M.Lisabeth, X.Jin, R.Neubig, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.75 / 1.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	42.253, 67.101, 107.261, 90.00, 90.00, 90.00
R / Rfree (%)	17.7 / 20.9

The structure of The Complex of Ccg-257081 Bound to Pirin also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Iron atom in the The Complex of Ccg-257081 Bound to Pirin (pdb code 6n0k). 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 The Complex of Ccg-257081 Bound to Pirin, PDB code: 6n0k:

Iron binding site 1 out of 1 in the The Complex of Ccg-257081 Bound to Pirin


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Complex of Ccg-257081 Bound to Pirin within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe301 b:49.5 occ:1.00 O A:HOH417 2.2 11.1 1.0 OE2 A:GLU103 2.2 8.9 1.0 NE2 A:HIS101 2.2 8.4 1.0 NE2 A:HIS58 2.2 7.6 1.0 NE2 A:HIS56 2.2 10.9 1.0 O A:HOH567 2.2 10.9 1.0 CE1 A:HIS101 3.1 15.3 1.0 CE1 A:HIS58 3.1 16.5 1.0 CD2 A:HIS56 3.2 15.3 1.0 CD A:GLU103 3.2 15.0 1.0 CE1 A:HIS56 3.2 14.5 1.0 CD2 A:HIS58 3.2 13.5 1.0 CD2 A:HIS101 3.3 13.0 1.0 OE1 A:GLU103 3.6 13.5 1.0 O A:HOH523 4.0 16.1 1.0 O15 A:K8M302 4.1 22.9 1.0 ND1 A:HIS101 4.2 13.0 1.0 OE1 A:GLN115 4.2 13.3 1.0 ND1 A:HIS58 4.3 17.9 1.0 ND1 A:HIS56 4.3 13.2 1.0 CG A:HIS56 4.3 14.0 1.0 CG A:GLU103 4.3 15.4 1.0 CG A:HIS101 4.4 13.4 1.0 CG A:HIS58 4.4 13.6 1.0 NE2 A:GLN115 4.6 15.9 1.0 CD A:GLN115 4.8 14.2 1.0 OG1 A:THR63 4.9 13.9 1.0 CG2 A:THR63 4.9 12.6 1.0 CE A:MET93 5.0 14.3 1.0

E.M.Lisabeth, D.Kahl, I.Gopallawa, S.E.Haynes, S.A.Misek, P.L.Campbell, T.S.Dexheimer, D.Khanna, D.A.Fox, X.Jin, B.R.Martin, S.D.Larsen, R.R.Neubig. Identification of Pirin As A Molecular Target of the Ccg-1423/Ccg-203971 Series of Antifibrotic and Antimetastatic Compounds Acs Pharmacol Transl Sci V. 2 92 2019.
ISSN: ISSN 2575-9108