Nickel in PDB 3k2i: Human Acyl-Coenzyme A Thioesterase 4

All present enzymatic activity of Human Acyl-Coenzyme A Thioesterase 4:
3.1.2.2;

The structure of Human Acyl-Coenzyme A Thioesterase 4, PDB code: 3k2i was solved by M.I.Siponen, M.Moche, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, A.Johansson, I.Johansson, A.Kallas, T.Karlberg, P.Kraulis, T.Kotenyova, A.Kotzsch, N.Markova, T.K.Nielsen, P.Nordlund, T.Nyman, C.Persson, A.K.Roos, P.Schutz, L.Svensson, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, E.Wahlberg, J.Weigelt, M.Welin, M.Wisniewska, H.Schuler, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.72 / 2.40
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.470, 93.000, 133.720, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.9

The structure of Human Acyl-Coenzyme A Thioesterase 4 also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Nickel atom in the Human Acyl-Coenzyme A Thioesterase 4 (pdb code 3k2i). This binding sites where shown within 5.0 Angstroms radius around Nickel atom.
In total 2 binding sites of Nickel where determined in the Human Acyl-Coenzyme A Thioesterase 4, PDB code: 3k2i:
Jump to Nickel binding site number: 1; 2;

Nickel binding site 1 out of 2 in the Human Acyl-Coenzyme A Thioesterase 4


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 1 of Human Acyl-Coenzyme A Thioesterase 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ni422 b:17.9 occ:1.00 O A:HOH478 3.3 34.6 1.0 CD1 B:LEU289 3.6 18.4 1.0 O A:HOH476 3.9 33.1 1.0 CB A:PHE286 4.1 24.5 1.0 CB B:PRO371 4.2 16.4 1.0 CB B:ALA372 4.3 17.3 1.0 N A:SER287 4.3 23.8 1.0 CB A:ALA285 4.3 21.4 1.0 CG B:PRO371 4.3 16.4 1.0 N A:PHE286 4.4 23.4 1.0 CD2 A:PHE286 4.4 26.3 1.0 CG A:PHE286 4.4 24.3 1.0 OG A:SER287 4.4 23.9 1.0 CB A:SER287 4.5 23.8 1.0 CA A:PHE286 4.7 23.6 1.0 N B:ALA372 4.9 16.9 1.0 C B:PRO371 5.0 16.6 1.0

Nickel binding site 2 out of 2 in the Human Acyl-Coenzyme A Thioesterase 4


Mono view


Stereo pair view

A full contact list of Nickel with other atoms in the Ni binding site number 2 of Human Acyl-Coenzyme A Thioesterase 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ni422 b:18.2 occ:1.00 N B:SER287 3.8 22.8 1.0 O B:HOH482 3.9 34.4 1.0 CB A:PRO371 3.9 15.4 1.0 CD1 A:LEU289 3.9 17.0 1.0 CB B:SER287 4.0 21.0 1.0 CB B:PHE286 4.0 24.8 1.0 CG A:PRO371 4.2 17.1 1.0 CA B:SER287 4.4 21.3 1.0 N B:PHE286 4.4 25.2 1.0 OG B:SER287 4.5 21.6 1.0 CB B:ALA285 4.5 22.2 1.0 CB A:ALA372 4.6 14.8 1.0 C B:PHE286 4.6 24.2 1.0 CA B:PHE286 4.6 24.9 1.0 CG B:PHE286 4.9 24.5 1.0 C A:PRO371 4.9 15.2 1.0 CG2 A:ILE383 5.0 18.7 1.0

M.I.Siponen, M.Moche, C.H.Arrowsmith, H.Berglund, C.Bountra, R.Collins, A.M.Edwards, S.Flodin, A.Flores, S.Graslund, M.Hammarstrom, A.Johansson, I.Johansson, A.Kallas, T.Karlberg, P.Kraulis, T.Kotenyova, A.Kotzsch, N.Markova, T.K.Nielsen, P.Nordlund, T.Nyman, C.Persson, A.K.Roos, P.Schutz, L.Svensson, A.G.Thorsell, L.Tresaugues, S.Van Den Berg, E.Wahlberg, J.Weigelt, M.Welin, M.Wisniewska, H.Schuler. Human Acyl-Coenzyme A Thioesterase 4 To Be Published.