Iron in PDB 8jjk: SP1746 in Complex with Adp

All present enzymatic activity of SP1746 in Complex with Adp:
3.6.1.41;

The structure of SP1746 in Complex with Adp, PDB code: 8jjk was solved by Y.Jin, L.Niu, J.Ke, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 1.70
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	69.744, 69.744, 88.394, 90, 90, 120
R / Rfree (%)	19 / 23.3

The structure of SP1746 in Complex with Adp also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Iron atom in the SP1746 in Complex with Adp (pdb code 8jjk). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the SP1746 in Complex with Adp, PDB code: 8jjk:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the SP1746 in Complex with Adp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of SP1746 in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe305 b:21.0 occ:1.00 O A:HOH410 2.0 19.2 1.0 NE2 A:HIS29 2.1 20.9 1.0 OD1 A:ASP135 2.1 21.0 1.0 NE2 A:HIS58 2.2 17.3 1.0 O3B A:ADP301 2.2 23.9 1.0 OD2 A:ASP59 2.3 18.3 1.0 CG A:ASP135 3.1 21.0 1.0 CD2 A:HIS58 3.1 18.2 1.0 CG A:ASP59 3.1 18.5 1.0 CD2 A:HIS29 3.1 20.9 1.0 CE1 A:HIS29 3.1 20.6 1.0 CE1 A:HIS58 3.3 18.2 1.0 PB A:ADP301 3.3 26.7 1.0 OD2 A:ASP135 3.4 22.1 1.0 OD1 A:ASP59 3.4 19.1 1.0 O2B A:ADP301 3.5 24.1 1.0 FE A:FE306 3.6 17.2 1.0 O3A A:ADP301 3.9 24.9 1.0 NH2 A:ARG141 3.9 33.7 1.0 NH1 A:ARG26 3.9 30.8 1.0 ND1 A:HIS29 4.2 20.9 1.0 CG A:HIS29 4.2 20.6 1.0 CG A:HIS58 4.3 17.7 1.0 CB A:ASP59 4.3 18.4 1.0 ND1 A:HIS58 4.3 17.5 1.0 CB A:ASP135 4.3 19.1 1.0 O1B A:ADP301 4.6 26.2 1.0 NE2 A:HIS117 4.7 16.8 1.0 O2A A:ADP301 4.7 21.9 1.0 CD2 A:HIS117 4.8 16.6 1.0 CZ A:ARG141 4.8 35.1 1.0 CG2 A:VAL33 4.8 17.2 1.0 PA A:ADP301 4.9 25.5 1.0 CA A:ASP135 4.9 18.1 1.0 O A:ASP135 4.9 18.1 1.0

Iron binding site 2 out of 2 in the SP1746 in Complex with Adp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of SP1746 in Complex with Adp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe306 b:17.2 occ:1.00 O A:HOH410 2.0 19.2 1.0 O2B A:ADP301 2.1 24.1 1.0 OD1 A:ASP59 2.1 19.1 1.0 O2A A:ADP301 2.1 21.9 1.0 NE2 A:HIS117 2.2 16.8 1.0 NE2 A:HIS91 2.2 18.5 1.0 CD2 A:HIS117 3.1 16.6 1.0 CG A:ASP59 3.1 18.5 1.0 CE1 A:HIS91 3.2 19.3 1.0 CD2 A:HIS91 3.2 18.9 1.0 PB A:ADP301 3.2 26.7 1.0 CE1 A:HIS117 3.2 16.6 1.0 PA A:ADP301 3.3 25.5 1.0 OD2 A:ASP59 3.4 18.3 1.0 O3A A:ADP301 3.5 24.9 1.0 FE A:FE305 3.6 21.0 1.0 OG1 A:THR118 3.8 16.5 1.0 O3B A:ADP301 3.8 23.9 1.0 CD2 A:HIS58 4.1 18.2 1.0 CG A:HIS117 4.3 16.9 1.0 ND1 A:HIS91 4.3 18.8 1.0 OD2 A:ASP135 4.3 22.1 1.0 ND1 A:HIS117 4.3 16.8 1.0 CG A:HIS91 4.3 18.6 1.0 O1A A:ADP301 4.4 25.8 1.0 NZ A:LYS62 4.4 26.5 1.0 O5' A:ADP301 4.4 26.9 1.0 NE2 A:HIS58 4.4 17.3 1.0 CB A:ASP59 4.5 18.4 1.0 O1B A:ADP301 4.5 26.2 1.0 C5' A:ADP301 4.6 27.9 1.0 CD A:LYS62 4.8 26.7 1.0 CA A:ASP59 4.9 18.1 1.0 OD1 A:ASP135 4.9 21.0 1.0 O A:HIS58 4.9 18.9 1.0 CG A:ASP135 4.9 21.0 1.0

Y.Jin, J.Ke, L.Niu. Structural and Biochemical Characterization of A Novel Hydrolase From Streptococcus Pneumoniae To Be Published.