Nickel in PDB 1he1: Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac

The structure of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac, PDB code: 1he1 was solved by M.Wurtele, E.Wolf, K.J.Pederson, G.Buchwald, M.R.Ahmadian, J.T.Barbieri, A.Wittinghofer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.92 / 2.0
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.025, 125.087, 136.284, 90.00, 90.00, 90.00
R / Rfree (%)	17.5 / 22.4

The structure of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac also contains other interesting chemical elements:

Fluorine	(F)	6 atoms
Magnesium	(Mg)	2 atoms
Aluminium	(Al)	2 atoms

The binding sites of Nickel atom in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac (pdb code 1he1). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 5 binding sites of Nickel where determined in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac, PDB code: 1he1:
Jump to Nickel binding site number: 1; 2; 3; 4; 5;

Nickel binding site 1 out of 5 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


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 the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni230 b:18.9 occ:1.00 O A:HOH2117 2.1 20.9 1.0 O A:HOH2115 2.1 24.8 1.0 ND1 A:HIS211 2.1 16.0 1.0 O A:HOH2067 2.4 24.9 1.0 CE1 A:HIS211 3.1 19.9 1.0 CG A:HIS211 3.2 18.0 1.0 CB A:HIS211 3.5 16.9 1.0 OD1 A:ASP208 4.1 26.1 1.0 NE2 A:HIS211 4.2 20.0 1.0 O A:HOH2114 4.2 29.9 1.0 CD2 A:HIS211 4.3 17.3 1.0 O A:HOH2018 4.5 21.1 1.0 NH2 A:ARG204 4.9 38.2 1.0

Nickel binding site 2 out of 5 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni203 b:53.5 occ:1.00 O C:HOH2092 2.0 61.6 1.0 NE2 C:HIS103 2.2 39.5 1.0 CE1 C:HIS103 2.9 40.1 1.0 CD2 C:HIS103 3.3 38.0 1.0 O C:HOH2094 3.4 44.8 1.0 ND1 C:HIS103 4.1 40.5 1.0 CG C:HIS103 4.4 38.1 1.0 OG B:SER96 4.5 60.6 1.0

Nickel binding site 3 out of 5 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 3 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni204 b:27.6 occ:0.50 NI C:NI204 0.0 27.6 0.5 OD1 C:ASP76 2.1 23.6 1.0 NI C:NI204 3.0 35.5 0.5 CG C:ASP76 3.1 21.5 1.0 OD2 C:ASP76 3.4 22.8 1.0 CB C:ASP76 4.4 22.5 1.0 NE2 D:GLN74 4.5 38.0 1.0 O C:GLN74 4.8 20.1 1.0 CA C:ASP76 4.9 21.8 1.0

Nickel binding site 4 out of 5 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 4 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range: probe atom residue distance (Å) B Occ C:Ni204 b:35.5 occ:0.50 NI C:NI204 0.0 35.5 0.5 OD1 D:ASP76 2.1 26.7 1.0 NI C:NI204 3.0 27.6 0.5 CG D:ASP76 3.1 24.0 1.0 OD2 D:ASP76 3.4 24.0 1.0 CB D:ASP76 4.4 22.8 1.0 NE2 C:GLN74 4.6 35.2 1.0 O D:GLN74 4.9 21.4 1.0 CA D:ASP76 5.0 20.4 1.0

Nickel binding site 5 out of 5 in the Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 5 of Crystal Structure of the Complex Between the Gap Domain of the Pseudomonas Aeruginosa Exos Toxin and Human Rac within 5.0Å range: probe atom residue distance (Å) B Occ D:Ni203 b:46.0 occ:1.00 O D:HOH2092 1.8 34.8 1.0 O D:HOH2091 2.0 44.8 1.0 NE2 D:HIS103 2.1 40.2 1.0 O D:HOH2143 2.2 46.4 1.0 O D:HOH2093 2.3 39.0 1.0 CE1 D:HIS103 3.0 40.0 1.0 CD2 D:HIS103 3.1 37.4 1.0 ND1 D:HIS103 4.1 37.8 1.0 CG D:HIS103 4.2 37.5 1.0 OG A:SER96 4.4 59.6 1.0

M.Wurtele, E.Wolf, K.J.Pederson, G.Buchwald, M.R.Ahmadian, J.T.Barbieri, A.Wittinghofer. How the Pseudomonas Aeruginosa Exos Toxin Downregulates Rac Nat.Struct.Biol. V. 8 23 2001.
ISSN: ISSN 1072-8368
PubMed: 11135665
DOI: 10.1038/83007