Nickel in PDB 8evo: Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216

The structure of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216, PDB code: 8evo was solved by T.-J.Juan, I.Leung, C.J.Squire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.43 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.04, 129.006, 138.355, 90, 90, 90
R / Rfree (%)	24.7 / 28.9

The structure of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Nickel atom in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 (pdb code 8evo). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216, PDB code: 8evo:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni301 b:61.0 occ:1.00 OD1 A:ASP99 1.9 61.2 1.0 NE2 A:HIS251 2.0 53.7 1.0 NE2 A:HIS97 2.0 55.8 1.0 CE1 A:HIS251 2.9 53.4 1.0 CE1 A:HIS97 2.9 54.9 1.0 CG A:ASP99 2.9 59.7 1.0 CD2 A:HIS97 3.0 52.6 1.0 CD2 A:HIS251 3.0 50.8 1.0 OD2 A:ASP99 3.3 62.0 1.0 ND1 A:HIS251 4.0 51.3 1.0 ND1 A:HIS97 4.0 50.7 1.0 CG A:HIS97 4.1 49.9 1.0 CG A:HIS251 4.1 50.9 1.0 CB A:ASP99 4.3 57.5 1.0 CA A:ASP99 4.7 55.3 1.0 N A:ASP99 5.0 52.3 1.0

Nickel binding site 2 out of 4 in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni402 b:61.7 occ:1.00 OD1 B:ASP99 1.9 60.2 1.0 O B:HOH502 1.9 60.1 1.0 O13 B:UN9401 1.9 85.8 1.0 NE2 B:HIS251 2.0 52.9 1.0 NE2 B:HIS97 2.0 55.9 1.0 N8 B:UN9401 2.0 95.7 1.0 C12 B:UN9401 2.3 103.3 1.0 C9 B:UN9401 2.4 102.5 1.0 CE1 B:HIS97 2.9 54.8 1.0 CD2 B:HIS251 3.0 50.2 1.0 CE1 B:HIS251 3.0 54.0 1.0 CD2 B:HIS97 3.0 54.6 1.0 CG B:ASP99 3.0 60.3 1.0 C7 B:UN9401 3.1 108.9 1.0 N14 B:UN9401 3.4 109.9 1.0 OD2 B:ASP99 3.4 67.6 1.0 CL1 B:UN9401 3.8 114.9 1.0 C10 B:UN9401 3.8 105.2 1.0 ND1 B:HIS97 4.0 53.1 1.0 ND1 B:HIS251 4.1 52.5 1.0 CG B:HIS97 4.1 52.9 1.0 CG B:HIS251 4.1 50.8 1.0 C15 B:UN9401 4.2 113.7 1.0 C2 B:UN9401 4.3 110.3 1.0 CB B:ASP99 4.3 57.9 1.0 C3 B:UN9401 4.6 108.8 1.0 CA B:ASP99 4.6 56.0 1.0 O19 B:UN9401 4.7 106.9 1.0 N B:ASP99 5.0 55.0 1.0

Nickel binding site 3 out of 4 in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni301 b:59.9 occ:1.00 OD1 C:ASP99 1.9 68.8 1.0 NE2 C:HIS97 2.0 64.2 1.0 NE2 C:HIS251 2.0 51.1 1.0 CG C:ASP99 2.9 69.8 1.0 CE1 C:HIS97 2.9 64.0 1.0 CE1 C:HIS251 2.9 52.6 1.0 CD2 C:HIS97 3.0 61.9 1.0 CD2 C:HIS251 3.0 49.6 1.0 OD2 C:ASP99 3.2 69.8 1.0 ND1 C:HIS97 4.0 59.9 1.0 ND1 C:HIS251 4.1 50.9 1.0 CG C:HIS97 4.1 59.0 1.0 CG C:HIS251 4.1 49.7 1.0 CB C:ASP99 4.3 68.5 1.0 CA C:ASP99 4.7 65.1 1.0

Nickel binding site 4 out of 4 in the Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitor FG2216 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ni301 b:63.1 occ:1.00 OD1 D:ASP99 1.9 63.6 1.0 NE2 D:HIS97 2.0 59.6 1.0 NE2 D:HIS251 2.0 56.6 1.0 CG D:ASP99 2.8 61.1 1.0 CE1 D:HIS251 2.9 56.1 1.0 CE1 D:HIS97 2.9 58.3 1.0 CD2 D:HIS97 3.0 58.0 1.0 CD2 D:HIS251 3.0 54.1 1.0 OD2 D:ASP99 3.1 64.1 1.0 ND1 D:HIS251 4.0 55.1 1.0 ND1 D:HIS97 4.1 56.6 1.0 CG D:HIS97 4.1 55.4 1.0 CG D:HIS251 4.1 53.4 1.0 CB D:ASP99 4.2 60.2 1.0 CA D:ASP99 4.7 59.2 1.0

T.-J.Juan, I.Leung, C.J.Squire. Sulfatase From Mycobacterium Tuberculosis (RV3406) in Complex with Inhibitors Nog and FG2216 To Be Published.