Chlorine 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:

Nickel

(Ni)

2 atoms

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

Chlorine binding site 1 out of 3 in the Human Acyl-Coenzyme A Thioesterase 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Acyl-Coenzyme A Thioesterase 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl423 b:34.1 occ:1.00 O A:HOH492 3.0 27.7 1.0 OD1 A:ASN262 3.7 40.2 1.0 CG2 A:ILE166 3.7 27.0 1.0 CZ3 A:TRP329 4.1 18.7 1.0 CB A:LEU233 4.2 14.3 1.0 O A:HOH486 4.5 15.6 1.0 CG A:ASN262 4.5 35.4 1.0 CD2 A:LEU233 4.6 16.7 1.0 CD1 A:LEU233 4.6 12.6 1.0 CH2 A:TRP329 4.6 18.9 1.0 CG A:LEU233 4.7 15.7 1.0 NH2 A:ARG296 4.8 42.7 1.0 CG1 A:ILE166 4.9 27.7 1.0 CB A:ILE166 5.0 25.9 1.0

Chlorine binding site 2 out of 3 in the Human Acyl-Coenzyme A Thioesterase 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Acyl-Coenzyme A Thioesterase 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl424 b:37.0 occ:1.00 CB A:PHE72 3.7 18.2 1.0 N A:ALA73 3.7 17.6 1.0 NE A:ARG389 3.7 39.2 1.0 O A:ALA73 3.8 17.7 1.0 O B:HOH528 3.8 28.9 1.0 NH2 A:ARG389 3.8 41.1 1.0 CA A:PHE72 3.9 18.3 1.0 CZ A:ARG389 4.3 41.3 1.0 C A:PHE72 4.4 18.2 1.0 NH1 B:ARG330 4.5 27.8 1.0 CB A:ARG389 4.5 17.8 1.0 CH2 A:TRP82 4.7 24.1 1.0 C A:ALA73 4.7 17.7 1.0 CA A:ALA73 4.8 17.8 1.0 CD A:ARG389 4.8 32.0 1.0 CG A:ARG389 4.9 24.3 1.0

Chlorine binding site 3 out of 3 in the Human Acyl-Coenzyme A Thioesterase 4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human Acyl-Coenzyme A Thioesterase 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl423 b:35.2 occ:1.00 O B:HOH526 2.9 40.8 1.0 CD2 B:LEU233 3.9 22.6 1.0 CB B:LEU233 4.1 16.6 1.0 CZ3 B:TRP329 4.2 22.0 1.0 OD1 B:ASN262 4.4 40.6 1.0 CG B:LEU233 4.5 19.2 1.0 CD1 B:ILE166 4.5 31.0 1.0 CH2 B:TRP329 4.6 22.3 1.0 CB B:ILE166 4.7 26.6 1.0 CG B:ASN262 4.7 37.9 1.0 CD1 B:LEU233 4.7 21.0 1.0 CG1 B:ILE166 4.9 28.9 1.0 ND2 B:ASN262 4.9 41.1 1.0 CA B:LEU233 5.0 16.2 1.0 O B:HOH525 5.0 22.3 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.