Iron in PDB 8t1q: Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1

The structure of Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1, PDB code: 8t1q was solved by J.Huang, L.Tong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.22 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	59.074, 82.032, 102.835, 90, 90, 90
R / Rfree (%)	18.3 / 21.5

The structure of Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1 also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1 (pdb code 8t1q). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1, PDB code: 8t1q:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1


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 CPSF73 Catalytic Segment in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe505 b:25.5 occ:1.00 O3 A:XYX501 2.2 28.0 1.0 OD2 A:ASP179 2.2 25.1 1.0 NE2 A:HIS418 2.2 24.2 1.0 NE2 A:HIS76 2.2 23.5 1.0 O2 A:XYX501 2.3 28.7 1.0 OD2 A:ASP75 2.3 25.9 1.0 B A:XYX501 2.7 27.2 1.0 CG A:ASP179 3.0 28.2 1.0 CE1 A:HIS418 3.1 23.9 1.0 CD2 A:HIS76 3.1 21.1 1.0 OD1 A:ASP179 3.1 28.1 1.0 C5 A:XYX501 3.1 27.1 1.0 CD2 A:HIS418 3.2 26.5 1.0 CG A:ASP75 3.3 26.9 1.0 CE1 A:HIS76 3.3 24.5 1.0 OD1 A:ASP75 3.5 29.1 1.0 FE A:FE506 3.5 25.9 1.0 O1 A:XYX501 3.7 27.6 1.0 C4 A:XYX501 3.9 27.1 1.0 C6 A:XYX501 4.1 32.8 1.0 O A:HOH671 4.1 26.3 1.0 ND1 A:HIS418 4.2 25.8 1.0 NE2 A:HIS396 4.3 39.0 1.0 CG A:HIS418 4.3 24.1 1.0 CG A:HIS76 4.3 24.9 1.0 NE2 A:HIS71 4.4 23.9 1.0 ND1 A:HIS76 4.4 23.1 1.0 CE1 A:HIS71 4.4 26.8 1.0 CB A:ASP179 4.4 24.9 1.0 CB A:ASP75 4.6 29.5 1.0 O A:HOH680 5.0 25.5 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe506 b:25.9 occ:1.00 O2 A:XYX501 2.1 28.7 1.0 NE2 A:HIS158 2.2 28.6 1.0 ND1 A:HIS73 2.2 25.9 1.0 NE2 A:HIS71 2.2 23.9 1.0 O1 A:XYX501 2.3 27.6 1.0 OD2 A:ASP179 2.3 25.1 1.0 B A:XYX501 2.7 27.2 1.0 CE1 A:HIS73 3.1 37.3 1.0 CE1 A:HIS158 3.1 28.2 1.0 CD2 A:HIS71 3.1 24.8 1.0 CD2 A:HIS158 3.2 24.9 1.0 CE1 A:HIS71 3.2 26.8 1.0 CG A:HIS73 3.3 31.4 1.0 CG A:ASP179 3.3 28.2 1.0 FE A:FE505 3.5 25.5 1.0 O3 A:XYX501 3.6 28.0 1.0 CB A:HIS73 3.6 26.6 1.0 CB A:ASP179 3.7 24.9 1.0 C4 A:XYX501 4.2 27.1 1.0 NE2 A:HIS76 4.2 23.5 1.0 CD2 A:HIS76 4.2 21.1 1.0 NE2 A:HIS73 4.2 33.9 1.0 ND1 A:HIS158 4.2 26.3 1.0 CG A:HIS158 4.3 24.6 1.0 CG A:HIS71 4.3 24.9 1.0 ND1 A:HIS71 4.3 25.9 1.0 NE2 A:HIS396 4.3 39.0 1.0 CD2 A:HIS73 4.3 30.6 1.0 O A:HOH698 4.4 35.6 1.0 C2 A:XYX501 4.4 31.1 1.0 OD1 A:ASP179 4.5 28.1 1.0 OD1 A:ASP75 4.6 29.1 1.0 C3 A:XYX501 4.8 35.6 1.0 C5 A:XYX501 5.0 27.1 1.0 CE1 A:HIS396 5.0 35.9 1.0

J.Huang, L.Tong. Anticancer Benzoxaboroles Inhibit Pre-Mrna Processing By Direct Inhibition of CPSF3 To Be Published.