Calcium in PDB 3kg6: Dehydratase Domain From Curf Module of Curacin Polyketide Synthase

All present enzymatic activity of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase:
4.2.1.61;

The structure of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase, PDB code: 3kg6 was solved by D.L.Akey, J.L.Smith, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.89 / 2.70
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	87.379, 198.385, 146.764, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26.5

The binding sites of Calcium atom in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase (pdb code 3kg6). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase, PDB code: 3kg6:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:47.9 occ:0.50 O A:HOH14 2.4 30.9 1.0 O A:HOH1971 2.4 36.9 1.0 OD2 A:ASP1757 2.6 65.3 1.0 OD1 A:ASP1757 2.9 65.2 1.0 CG A:ASP1757 3.1 64.7 1.0 O A:ASP1755 3.9 63.5 1.0 CA A:CA1970 4.4 63.5 1.0 O A:HOH40 4.6 34.9 1.0 CB A:ASP1757 4.6 63.9 1.0 C A:ASP1755 4.8 63.9 1.0 NE2 A:GLN1807 4.9 62.9 1.0 CB A:ASP1755 5.0 64.8 1.0

Calcium binding site 2 out of 5 in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1969 b:0.9 occ:1.00 OD1 A:ASP1850 3.0 71.3 1.0 OD2 A:ASP1850 3.4 70.8 1.0 CG A:ASP1850 3.6 70.5 1.0 O A:TYR1851 4.5 66.9 1.0 CD A:ARG1845 4.8 63.9 1.0

Calcium binding site 3 out of 5 in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1970 b:63.5 occ:1.00 NH2 A:ARG1962 2.6 69.2 1.0 O A:HOH41 2.7 58.1 1.0 OD1 A:ASP1757 2.7 65.2 1.0 O A:HOH40 2.9 34.9 1.0 CG A:ASP1757 3.6 64.7 1.0 CZ A:ARG1962 3.9 69.5 1.0 O A:VAL1756 4.0 62.8 1.0 CB A:ASP1757 4.3 63.9 1.0 OD2 A:ASP1757 4.3 65.3 1.0 CA A:ASP1757 4.3 63.3 1.0 CA A:CA1 4.4 47.9 0.5 O A:VAL1915 4.4 64.2 1.0 CA A:GLY1916 4.4 66.0 1.0 NE A:ARG1962 4.6 69.3 1.0 O A:HOH42 4.6 48.5 1.0 C A:VAL1756 4.7 62.9 1.0 NH1 A:ARG1962 4.7 70.5 1.0 N A:ASP1757 4.8 62.7 1.0

Calcium binding site 4 out of 5 in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1 b:59.1 occ:0.50 O D:HOH2 2.4 41.4 1.0 O D:HOH13 2.4 58.5 1.0 OD2 D:ASP1757 2.6 63.1 1.0 OD1 D:ASP1757 3.2 63.7 1.0 CG D:ASP1757 3.2 63.3 1.0 O D:ASP1755 4.2 63.9 1.0 CB D:ASP1757 4.7 63.2 1.0 CB D:ASP1755 4.9 65.8 1.0 NE2 D:GLN1807 5.0 60.5 1.0 C D:ASP1755 5.0 63.8 1.0

Calcium binding site 5 out of 5 in the Dehydratase Domain From Curf Module of Curacin Polyketide Synthase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Dehydratase Domain From Curf Module of Curacin Polyketide Synthase within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1969 b:0.7 occ:1.00 OD2 D:ASP1850 3.0 73.4 1.0 OD1 D:ASP1850 3.4 73.7 1.0 CG D:ASP1850 3.6 72.8 1.0 O D:HOH12 4.3 63.8 1.0

D.L.Akey, J.R.Razelun, J.Tehranisa, D.H.Sherman, W.H.Gerwick, J.L.Smith. Crystal Structures of Dehydratase Domains From the Curacin Polyketide Biosynthetic Pathway. Structure V. 18 94 2010.
ISSN: ISSN 0969-2126
PubMed: 20152156
DOI: 10.1016/J.STR.2009.10.018