Calcium in PDB 1yli: Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase

The structure of Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase, PDB code: 1yli was solved by Structure 2 Function Project (S2F), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.68 / 1.95
Space group	I 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	163.676, 163.676, 163.676, 90.00, 90.00, 90.00
R / Rfree (%)	18 / 22.7

The binding sites of Calcium atom in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase (pdb code 1yli). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase, PDB code: 1yli:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca155 b:34.9 occ:0.50 O A:HOH259 2.0 31.7 0.5 O A:HOH258 2.2 37.4 0.5 O A:ILE109 4.4 33.7 1.0 OE1 A:GLU107 4.7 46.3 1.0 CB A:ILE109 4.8 35.7 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca156 b:38.8 occ:0.50 O A:HOH248 2.9 36.5 1.0 NE2 A:GLN42 3.4 35.6 1.0 OE1 A:GLN42 4.2 37.9 1.0 CD A:GLN42 4.3 36.3 1.0 O A:HOH194 4.3 35.5 1.0 CG2 A:THR21 4.4 33.5 1.0 OG1 A:THR21 4.5 33.6 1.0 SD A:MET45 4.7 48.5 1.0 CD1 A:LEU19 4.9 29.8 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1 b:37.3 occ:0.50 O4A A:COA157 2.4 35.1 1.0 O A:HOH253 2.4 29.3 1.0 O A:HOH182 2.6 36.1 1.0 P2A A:COA157 3.6 36.1 1.0 O5A A:COA157 3.8 30.1 1.0 O1A A:COA157 4.0 32.7 1.0 C8A A:COA157 4.2 34.3 1.0 N7A A:COA157 4.4 32.0 1.0 O6A A:COA157 4.6 34.4 1.0 O A:HOH173 4.6 32.9 1.0 O3A A:COA157 4.7 33.9 1.0 P1A A:COA157 4.8 34.6 1.0 O5B A:COA157 4.9 37.1 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of HI0827, A Hexameric Broad Specificity Acyl- Coenzyme A Thioesterase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca155 b:37.3 occ:0.50 O B:HOH255 2.1 34.5 0.5 O B:HOH256 2.9 32.6 0.5 O B:ILE109 4.4 37.6 1.0 OE1 B:GLU107 4.7 44.6 1.0 OE2 B:GLU107 4.7 46.9 1.0 CB B:ILE109 4.9 38.6 1.0

M.A.Willis, Z.Zhuang, F.Song, A.Howard, D.Dunaway-Mariano, O.Herzberg. Structure of HI0827, A Thioesterase Acting on Short-Chain Acyl-Coa Compounds To Be Published.