Nickel in PDB 2pw8: Crystal Structure of Sulfo-Hirudin Complexed to Thrombin

The structure of Crystal Structure of Sulfo-Hirudin Complexed to Thrombin, PDB code: 2pw8 was solved by C.C.Liu, E.Brustad, W.Liu, P.G.Schultz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.95 / 1.84
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	54.074, 103.567, 139.184, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 23.3

The structure of Crystal Structure of Sulfo-Hirudin Complexed to Thrombin also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Nickel atom in the Crystal Structure of Sulfo-Hirudin Complexed to Thrombin (pdb code 2pw8). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total only one binding site of Nickel was determined in the Crystal Structure of Sulfo-Hirudin Complexed to Thrombin, PDB code: 2pw8:

Nickel binding site 1 out of 1 in the Crystal Structure of Sulfo-Hirudin Complexed to Thrombin


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Crystal Structure of Sulfo-Hirudin Complexed to Thrombin within 5.0Å range: probe atom residue distance (Å) B Occ L:Ni301 b:42.1 occ:1.00 OD2 L:ASP1A 1.9 37.5 1.0 O L:HOH303 2.0 46.2 1.0 NE2 H:HIS119 2.2 31.8 1.0 NZ L:LYS9 2.2 35.3 1.0 O L:HOH302 2.4 44.0 1.0 O L:HOH304 2.7 48.8 1.0 CG L:ASP1A 2.8 39.7 1.0 CD2 H:HIS119 3.0 28.9 1.0 OD1 L:ASP1A 3.1 39.8 1.0 CE L:LYS9 3.2 33.5 1.0 CE1 H:HIS119 3.3 29.2 1.0 O H:HOH440 4.0 44.5 1.0 O L:HOH315 4.2 60.0 1.0 CB L:ASP1A 4.2 39.2 1.0 CG H:HIS119 4.2 26.8 1.0 ND1 H:HIS119 4.3 31.4 1.0 O L:HOH318 4.5 52.8 1.0 CD L:LYS9 4.5 31.7 1.0 O L:HOH310 4.6 57.0 1.0 CD2 H:PHE114 4.7 27.7 1.0 O L:ASP1A 4.8 35.8 1.0

C.C.Liu, E.Brustad, W.Liu, P.G.Schultz. Crystal Structure of A Biosynthetic Sulfo-Hirudin Complexed to Thrombin. J.Am.Chem.Soc. V. 129 10648 2007.
ISSN: ISSN 0002-7863
PubMed: 17685615
DOI: 10.1021/JA0735002