Bromine in PDB 1fj2: Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution

All present enzymatic activity of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution:
3.1.4.39;

The structure of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution, PDB code: 1fj2 was solved by Y.Devedjiev, Z.Dauter, S.Kuznetsov, T.Jones, Z.Derewenda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	39.590, 127.890, 39.660, 90.00, 102.80, 90.00
R / Rfree (%)	18.3 / 23.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 30; Page 4, Binding sites: 31 - 40;

Binding sites:

The binding sites of Bromine atom in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution (pdb code 1fj2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 40 binding sites of Bromine where determined in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution, PDB code: 1fj2:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Bromine binding site 1 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br801 b:14.3 occ:1.00 OG A:SER114 3.1 8.9 1.0 N A:GLN115 3.3 6.6 1.0 O A:HOH873 3.4 18.3 1.0 N A:LEU25 3.5 10.2 1.0 CG A:GLN115 3.6 10.6 1.0 CB A:GLN115 3.6 9.6 1.0 CG A:LEU25 3.7 14.2 1.0 CB A:SER114 3.7 7.5 1.0 CB A:LEU25 3.8 11.4 1.0 CD1 A:LEU25 3.9 13.6 1.0 CA A:GLN115 4.0 7.6 1.0 CA A:LEU25 4.2 9.8 1.0 CH2 A:TRP140 4.3 8.3 1.0 C A:SER114 4.3 5.3 1.0 CD A:GLN115 4.5 11.2 1.0 C A:GLY24 4.5 9.3 1.0 CA A:GLY24 4.5 8.2 1.0 CA A:SER114 4.6 5.1 1.0 CZ3 A:TRP140 4.6 7.8 1.0 OE1 A:GLN115 4.8 13.4 1.0 O A:HOH905 4.9 33.1 1.0 O A:HOH960 5.0 33.0 1.0

Bromine binding site 2 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br804 b:27.6 occ:1.00 N A:ILE224 3.2 27.1 1.0 OG1 A:THR16 3.3 17.1 1.0 CA A:PRO223 3.6 20.9 1.0 O A:HOH949 3.7 33.2 1.0 CG2 A:THR16 3.7 19.2 1.0 CB A:HIS43 3.8 15.1 1.0 CA A:ILE224 3.8 32.2 1.0 C A:PRO223 3.8 22.7 1.0 CB A:PRO223 3.9 19.2 1.0 CG A:HIS43 3.9 14.7 1.0 CB A:THR16 4.0 15.5 1.0 ND1 A:HIS43 4.3 16.1 1.0 CD2 A:HIS43 4.4 15.0 1.0 NH1 A:ARG13 4.5 47.1 1.0 C A:ILE224 4.7 34.1 1.0 NH2 A:ARG107 4.8 12.3 1.0 N A:PRO223 4.9 18.0 1.0 CE1 A:HIS43 5.0 11.9 1.0

Bromine binding site 3 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br806 b:31.3 occ:1.00 N A:ALA11 3.5 18.9 1.0 CG A:LYS45 3.7 20.6 1.0 O A:HOH1041 3.8 32.4 1.0 CD A:LYS45 3.8 21.2 1.0 CB A:LYS45 3.9 17.0 1.0 CA A:PRO10 3.9 18.3 1.0 CB A:PRO10 4.0 19.2 1.0 CB A:ALA15 4.1 20.1 1.0 CB A:ALA11 4.1 20.2 1.0 CE A:LYS45 4.2 23.7 1.0 C A:PRO10 4.3 18.5 1.0 CA A:ALA11 4.4 22.5 1.0 O A:ALA11 4.4 24.2 1.0 C A:ALA11 4.9 23.1 1.0 CA A:LYS45 4.9 14.2 1.0

Bromine binding site 4 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br808 b:29.4 occ:1.00 O B:HOH897 3.1 23.6 1.0 N A:THR28 3.2 14.3 1.0 OG1 A:THR28 3.6 13.6 1.0 CA A:ASP27 3.7 14.3 1.0 CA B:GLY26 3.8 17.6 1.0 CA A:GLY31 3.8 10.3 1.0 CB A:ASP27 3.8 13.2 1.0 C A:ASP27 3.9 14.1 1.0 O A:HOH931 3.9 29.9 1.0 CA A:THR28 4.2 14.3 1.0 CD1 B:LEU171 4.3 16.0 1.0 O A:THR28 4.3 15.5 1.0 CB A:THR28 4.3 15.2 1.0 N A:GLY31 4.4 12.2 1.0 CG2 A:THR28 4.4 14.8 1.0 O B:GLY26 4.6 23.1 1.0 N B:GLY26 4.6 13.6 1.0 O B:HOH893 4.7 31.8 1.0 C A:GLY31 4.7 10.3 1.0 C B:GLY26 4.8 19.5 1.0 C A:THR28 4.8 13.9 1.0

Bromine binding site 5 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br809 b:32.9 occ:1.00 O A:HOH941 3.3 26.8 1.0 CA A:LEU143 3.7 8.8 1.0 N A:SER146 3.8 13.0 1.0 CB A:LEU143 3.9 9.9 1.0 C A:LEU143 3.9 10.4 1.0 CB A:SER146 4.0 13.6 1.0 O A:HOH1052 4.0 35.3 1.0 O A:LEU143 4.1 12.9 1.0 CB A:ALA145 4.2 17.1 1.0 CD2 A:LEU143 4.2 10.7 1.0 N A:ALA145 4.2 14.1 1.0 C A:ALA145 4.2 15.6 1.0 CA A:SER146 4.4 14.6 1.0 CA A:ALA145 4.4 16.3 1.0 N A:ARG144 4.6 11.2 1.0 OG A:SER146 4.6 15.0 1.0 CG A:LEU143 4.7 9.3 1.0

Bromine binding site 6 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br812 b:32.6 occ:1.00 O A:HOH1013 3.4 38.9 1.0 ND2 A:ASN192 3.5 11.0 1.0 ND2 A:ASN189 4.0 11.6 1.0 CB A:ASP158 4.1 12.3 1.0 OD1 A:ASN192 4.2 12.5 1.0 CG A:ASN192 4.2 12.1 1.0 CG A:ASP158 4.4 16.3 1.0 O A:ASP158 4.6 9.8 1.0 OD1 A:ASP158 4.7 19.0 1.0 OD2 A:ASP158 4.8 18.9 1.0 CG A:ASN189 4.8 9.5 1.0

Bromine binding site 7 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br813 b:26.8 occ:1.00 O A:HOH962 3.1 23.4 1.0 N A:GLN208 3.1 9.8 1.0 O A:HOH933 3.3 25.9 1.0 CB A:GLN208 3.6 11.4 1.0 SG A:CYS206 3.6 7.7 1.0 N A:GLN207 3.7 8.2 1.0 CA B:GLY200 3.9 9.2 1.0 O B:GLY200 3.9 11.2 1.0 CA A:GLN208 4.0 7.5 1.0 CB A:CYS206 4.0 8.6 1.0 CB A:GLN207 4.0 10.1 1.0 C A:GLN207 4.1 7.9 1.0 CA A:GLN207 4.1 7.8 1.0 C B:GLY200 4.2 10.4 1.0 O A:HOH1004 4.3 45.1 1.0 O A:HOH925 4.4 18.1 1.0 C A:CYS206 4.4 8.1 1.0 O B:GLU199 4.8 12.2 1.0 CA A:CYS206 4.8 8.2 1.0

Bromine binding site 8 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br816 b:48.5 occ:1.00 O A:HOH1030 2.9 41.1 1.0 O A:HOH847 3.1 11.9 1.0 SD A:MET-5 3.3 56.8 1.0 CG A:PRO6 3.9 13.6 1.0 CE A:MET-5 3.9 56.2 1.0 CD A:PRO6 4.0 14.9 1.0 CD1 A:LEU94 4.0 18.0 1.0 CB A:PRO49 4.3 10.2 1.0 CD2 A:LEU94 4.7 18.6 1.0 OG1 A:THR3 4.9 25.3 1.0 O A:PRO4 4.9 16.7 1.0 CG A:LEU94 4.9 17.0 1.0 N A:PRO6 4.9 13.8 1.0

Bromine binding site 9 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 9 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br817 b:26.6 occ:0.50 O A:HOH926 3.0 28.1 1.0 O A:HOH846 3.2 12.2 1.0 O A:HOH928 3.3 29.5 1.0 NZ A:LYS196 3.9 23.9 1.0 CD1 A:PHE216 4.0 7.7 1.0 CG2 A:THR194 4.0 12.9 1.0 OG1 A:THR194 4.1 13.9 1.0 CB A:THR194 4.2 10.5 1.0 CD1 A:LEU162 4.2 9.7 1.0 O A:HOH898 4.3 15.9 1.0 CE A:LYS196 4.5 19.2 1.0 CB A:PHE216 4.5 7.3 1.0 CG A:PHE216 4.7 8.0 1.0 CD2 A:LEU162 4.8 8.1 1.0 CE1 A:PHE216 4.9 9.4 1.0 CG A:LEU162 4.9 7.5 1.0 CB A:LEU162 4.9 6.4 1.0

Bromine binding site 10 out of 40 in the Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 10 of Crystal Structure of the Human Acyl Protein Thioesterase 1 at 1.5 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Br818 b:47.0 occ:1.00 N A:PHE195 3.2 9.0 1.0 CA A:THR194 3.8 9.0 1.0 C A:THR194 3.9 10.2 1.0 O A:VAL193 4.1 9.6 1.0 O A:PHE195 4.1 9.7 1.0 CB A:PHE195 4.2 8.7 1.0 CA A:PHE195 4.2 8.6 1.0 NZ A:LYS185 4.2 21.8 1.0 CG2 A:THR194 4.4 12.9 1.0 CE A:LYS185 4.5 19.4 1.0 O A:HOH944 4.6 25.9 1.0 O A:HOH1031 4.6 32.4 1.0 CB A:THR194 4.6 10.5 1.0 C A:PHE195 4.6 9.0 1.0 N A:THR194 4.8 6.5 1.0 C A:VAL193 4.8 9.0 1.0

Y.Devedjiev, Z.Dauter, S.R.Kuznetsov, T.L.Jones, Z.S.Derewenda. Crystal Structure of the Human Acyl Protein Thioesterase I From A Single X-Ray Data Set to 1.5 A. Structure Fold.Des. V. 8 1137 2000.
ISSN: ISSN 0969-2126
PubMed: 11080636
DOI: 10.1016/S0969-2126(00)00529-3