Nickel in PDB 4mfg: 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile.

The structure of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile., PDB code: 4mfg was solved by G.Minasov, Z.Wawrzak, M.Kudritska, S.Grimshaw, K.Kwon, A.Savchenko, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.36 / 2.00
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	127.089, 127.089, 76.732, 90.00, 90.00, 120.00
R / Rfree (%)	21.2 / 26.7

The structure of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Nickel atom in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. (pdb code 4mfg). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 4 binding sites of Nickel where determined in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile., PDB code: 4mfg:
Jump to Nickel binding site number: 1; 2; 3; 4;

Nickel binding site 1 out of 4 in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile.


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni202 b:33.6 occ:1.00 O B:HOH368 2.1 41.4 1.0 NE2 A:HIS84 2.1 39.7 1.0 O A:HOH371 2.1 30.6 0.5 O A:HOH371 2.1 28.4 0.5 ND1 A:HIS64 2.1 35.6 1.0 NE2 B:HIS79 2.1 28.2 1.0 CE1 A:HIS64 2.8 34.8 1.0 CE1 A:HIS84 3.1 34.5 1.0 CD2 A:HIS84 3.1 32.2 1.0 CD2 B:HIS79 3.1 26.7 1.0 CE1 B:HIS79 3.1 26.9 1.0 CG A:HIS64 3.3 31.8 1.0 O B:HOH348 3.7 33.5 1.0 CB A:HIS64 3.9 28.7 1.0 NE2 A:HIS64 4.0 37.7 1.0 ND1 A:HIS84 4.2 32.1 1.0 OE1 B:GLN58 4.2 28.8 1.0 ND1 B:HIS79 4.2 26.8 1.0 CG A:HIS84 4.2 32.9 1.0 CG B:HIS79 4.2 24.6 1.0 CD2 A:HIS64 4.3 34.8 1.0 N A:GLY65 4.4 34.2 1.0 OH B:TYR156 4.6 48.2 1.0 C A:HIS64 4.6 33.4 1.0 OE1 A:GLU46 4.6 52.3 1.0 CE B:MET96 4.6 27.5 1.0 OD1 A:ASP66 4.6 61.6 1.0 CA A:GLY65 4.8 37.7 1.0 CA A:HIS64 4.9 30.8 1.0

Nickel binding site 2 out of 4 in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile.


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni201 b:32.8 occ:1.00 NE2 B:HIS84 2.1 38.3 1.0 O C:HOH347 2.1 27.6 1.0 NE2 C:HIS79 2.1 31.7 1.0 ND1 B:HIS64 2.1 35.1 1.0 O C:HOH355 2.9 41.0 1.0 CE1 B:HIS64 2.9 32.7 1.0 CD2 B:HIS84 3.0 31.8 1.0 CD2 C:HIS79 3.1 27.8 1.0 CE1 C:HIS79 3.1 29.8 1.0 CE1 B:HIS84 3.1 33.4 1.0 CG B:HIS64 3.2 31.4 1.0 CB B:HIS64 3.7 28.6 1.0 NE2 B:HIS64 4.1 32.8 1.0 O C:HOH334 4.1 7.1 0.3 CG B:HIS84 4.2 30.7 1.0 ND1 B:HIS84 4.2 33.9 1.0 OE1 C:GLN58 4.2 31.0 1.0 ND1 C:HIS79 4.2 31.8 1.0 CG C:HIS79 4.2 27.6 1.0 N B:GLY65 4.3 34.9 1.0 CD2 B:HIS64 4.3 32.5 1.0 OE1 B:GLU46 4.5 64.6 1.0 C B:HIS64 4.6 31.8 1.0 OH C:TYR156 4.6 41.3 1.0 CE C:MET96 4.7 27.5 1.0 CA B:GLY65 4.8 38.5 1.0 CA B:HIS64 4.8 31.1 1.0 OD1 B:ASP66 4.8 56.9 1.0

Nickel binding site 3 out of 4 in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile.


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni201 b:31.8 occ:1.00 NE2 C:HIS84 2.1 33.7 1.0 O A:HOH372 2.1 21.1 0.5 NE2 A:HIS79 2.1 32.5 1.0 O A:HOH372 2.1 31.0 0.5 ND1 C:HIS64 2.1 32.7 1.0 CE1 C:HIS64 2.9 32.1 1.0 CD2 C:HIS84 3.0 29.6 1.0 CD2 A:HIS79 3.1 27.7 1.0 O A:HOH369 3.1 46.7 1.0 CE1 A:HIS79 3.1 30.5 1.0 CE1 C:HIS84 3.1 31.0 1.0 CG C:HIS64 3.2 29.2 1.0 CB C:HIS64 3.8 27.8 1.0 NE2 C:HIS64 4.0 33.3 1.0 N C:GLY65 4.2 34.3 1.0 ND1 A:HIS79 4.2 28.6 1.0 CG C:HIS84 4.2 30.0 1.0 ND1 C:HIS84 4.2 29.5 1.0 CG A:HIS79 4.2 26.6 1.0 CD2 C:HIS64 4.2 30.8 1.0 OE1 A:GLN58 4.2 31.0 1.0 OE2 C:GLU46 4.3 56.4 1.0 OH A:TYR156 4.5 38.2 1.0 C C:HIS64 4.5 32.8 1.0 O A:HOH340 4.6 32.6 0.5 CA C:GLY65 4.7 40.5 1.0 CE A:MET96 4.8 27.1 1.0 OD1 C:ASP66 4.8 54.3 1.0 CA C:HIS64 4.8 30.0 1.0 O C:HOH365 4.9 63.2 1.0

Nickel binding site 4 out of 4 in the 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile.


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. within 5.0Å range: probe atom residue distance (Å) B Occ D:Ni202 b:32.7 occ:1.00 NE2 D:HIS84 2.1 50.9 1.0 ND1 D:HIS64 2.1 32.1 1.0 O D:HOH378 2.1 32.8 1.0 CD2 D:HIS84 2.9 46.1 1.0 CE1 D:HIS64 3.0 30.7 1.0 CE1 D:HIS84 3.2 48.4 1.0 CG D:HIS64 3.2 30.7 1.0 CB D:HIS64 3.6 28.6 1.0 CG D:HIS84 4.1 44.1 1.0 NE2 D:HIS64 4.1 32.1 1.0 N D:GLY65 4.2 35.2 1.0 ND1 D:HIS84 4.2 45.8 1.0 CD2 D:HIS64 4.3 31.7 1.0 OE1 D:GLU46 4.4 62.0 1.0 C D:HIS64 4.5 31.6 1.0 CA D:HIS64 4.7 29.9 1.0 CA D:GLY65 4.7 37.8 1.0 OD1 D:ASP66 4.9 62.1 1.0

G.Minasov, Z.Wawrzak, M.Kudritska, S.Grimshaw, K.Kwon, A.Savchenko, W.F.Anderson. 2.0 Angstrom Resolution Crystal Structure of Putative Carbonic Anhydrase From Clostridium Difficile. To Be Published.