Iron in PDB 8t1r: Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 2

The structure of Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 2, PDB code: 8t1r 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)	64.25 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	58.803, 82.311, 102.784, 90, 90, 90
R / Rfree (%)	19.6 / 25

The structure of Crystal Structure of Human CPSF73 Catalytic Segment in Complex with Compound 2 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 2 (pdb code 8t1r). 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 2, PDB code: 8t1r:
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 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 CPSF73 Catalytic Segment in Complex with Compound 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:32.5 occ:1.00 OD2 A:ASP179 2.1 35.1 1.0 O3 A:XZC501 2.2 42.4 1.0 NE2 A:HIS76 2.2 38.1 1.0 OD2 A:ASP75 2.2 30.9 1.0 NE2 A:HIS418 2.3 29.5 1.0 O2 A:XZC501 2.3 34.6 1.0 B A:XZC501 2.7 42.2 1.0 C16 A:XZC501 3.0 38.6 1.0 CG A:ASP179 3.0 42.3 1.0 CD2 A:HIS76 3.1 33.4 1.0 CD2 A:HIS418 3.2 37.8 1.0 OD1 A:ASP179 3.2 34.5 1.0 CE1 A:HIS418 3.2 42.4 1.0 CE1 A:HIS76 3.2 35.3 1.0 CG A:ASP75 3.2 42.1 1.0 FE A:FE503 3.5 34.0 1.0 OD1 A:ASP75 3.6 38.0 1.0 O1 A:XZC501 3.7 33.7 1.0 C15 A:XZC501 3.9 43.9 1.0 C17 A:XZC501 4.0 53.2 1.0 O A:HOH639 4.0 36.3 1.0 CG A:HIS76 4.3 34.7 1.0 ND1 A:HIS418 4.3 36.4 1.0 ND1 A:HIS76 4.3 31.9 1.0 CG A:HIS418 4.3 36.4 1.0 NE2 A:HIS71 4.3 29.2 1.0 CB A:ASP179 4.4 31.5 1.0 CE1 A:HIS396 4.4 39.8 1.0 CB A:ASP75 4.5 31.2 1.0 CE1 A:HIS71 4.5 39.0 1.0

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


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 2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe503 b:34.0 occ:1.00 O2 A:XZC501 2.1 34.6 1.0 NE2 A:HIS158 2.1 28.3 1.0 ND1 A:HIS73 2.1 47.5 1.0 O1 A:XZC501 2.1 33.7 1.0 OD2 A:ASP179 2.4 35.1 1.0 NE2 A:HIS71 2.4 29.2 1.0 B A:XZC501 2.6 42.2 1.0 CE1 A:HIS73 3.0 43.8 1.0 CD2 A:HIS158 3.1 34.6 1.0 CE1 A:HIS158 3.1 40.3 1.0 CD2 A:HIS71 3.1 38.4 1.0 CG A:HIS73 3.2 41.1 1.0 CG A:ASP179 3.3 42.3 1.0 CE1 A:HIS71 3.4 39.0 1.0 FE A:FE502 3.5 32.5 1.0 O3 A:XZC501 3.5 42.4 1.0 CB A:ASP179 3.6 31.5 1.0 CB A:HIS73 3.6 34.6 1.0 NE2 A:HIS76 4.0 38.1 1.0 C15 A:XZC501 4.1 43.9 1.0 NE2 A:HIS73 4.2 50.2 1.0 ND1 A:HIS158 4.2 36.2 1.0 CG A:HIS158 4.2 31.3 1.0 CD2 A:HIS76 4.2 33.4 1.0 CD2 A:HIS73 4.3 46.5 1.0 CG A:HIS71 4.3 31.5 1.0 ND1 A:HIS71 4.5 36.0 1.0 OD1 A:ASP179 4.5 34.5 1.0 CE1 A:HIS396 4.5 39.8 1.0 C13 A:XZC501 4.5 39.7 1.0 OD1 A:ASP75 4.5 38.0 1.0 C14 A:XZC501 4.8 48.2 1.0 C16 A:XZC501 4.8 38.6 1.0 OD2 A:ASP75 4.8 30.9 1.0 NE2 A:HIS396 4.9 48.7 1.0 O A:HOH607 5.0 43.2 1.0

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