Calcium in PDB 3ia7: Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase

The structure of Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase, PDB code: 3ia7 was solved by A.Chang, S.Singh, C.A.Bingman, J.S.Thorson, G.N.Phillips Jr., with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.64 / 1.91
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.749, 66.966, 86.616, 90.00, 93.53, 90.00
R / Rfree (%)	25.3 / 30.1

The structure of Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Calcium atom in the Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase (pdb code 3ia7). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase, PDB code: 3ia7:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase


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 CALG4, the Calicheamicin Glycosyltransferase within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:20.3 occ:1.00 O A:LEU41 2.3 10.3 1.0 OE1 B:GLN224 2.4 7.1 1.0 O B:HOH577 2.4 18.8 1.0 O A:HOH578 2.4 18.7 1.0 NE2 B:HIS296 2.5 10.1 1.0 OE2 A:GLU45 2.5 10.0 1.0 OE1 A:GLU45 2.6 9.5 1.0 CD A:GLU45 2.9 7.8 1.0 C A:LEU41 3.3 9.3 1.0 CD B:GLN224 3.4 7.7 1.0 CE1 B:HIS296 3.4 11.6 1.0 CD2 B:HIS296 3.5 7.4 1.0 NE2 B:GLN224 3.7 8.8 1.0 N A:PHE42 4.2 8.8 1.0 CA A:LEU41 4.2 11.0 1.0 CA A:PHE42 4.2 9.1 1.0 CG A:GLU45 4.4 9.0 1.0 O A:PRO40 4.4 11.2 1.0 O B:HOH772 4.5 34.8 1.0 OD2 A:ASP44 4.5 12.8 1.0 CD B:PRO225 4.5 13.9 1.0 CD1 A:LEU41 4.5 11.9 1.0 ND1 B:HIS296 4.6 13.9 1.0 CG B:HIS296 4.6 11.5 1.0 CB A:ASP44 4.6 8.3 1.0 CG B:GLN224 4.7 10.3 1.0 C A:PHE42 4.7 8.7 1.0 O B:HOH597 4.8 26.1 1.0 N A:ASP44 4.8 8.7 1.0 O B:HOH619 4.9 24.4 1.0 N A:ALA43 5.0 8.7 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of CALG4, the Calicheamicin Glycosyltransferase


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 CALG4, the Calicheamicin Glycosyltransferase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:31.7 occ:1.00 O B:LEU41 2.3 18.0 1.0 O B:HOH451 2.3 36.1 1.0 O A:HOH595 2.4 33.4 1.0 OE1 A:GLN224 2.4 24.7 1.0 OE2 B:GLU45 2.5 16.8 1.0 NE2 A:HIS296 2.6 12.0 1.0 OE1 B:GLU45 2.6 17.2 1.0 CD B:GLU45 2.9 18.5 1.0 C B:LEU41 3.4 18.7 1.0 CD A:GLN224 3.4 25.7 1.0 CE1 A:HIS296 3.4 15.8 1.0 CD2 A:HIS296 3.6 12.8 1.0 NE2 A:GLN224 3.7 25.2 1.0 CA B:LEU41 4.2 19.1 1.0 N B:PHE42 4.2 18.9 1.0 CG B:GLU45 4.4 16.7 1.0 CA B:PHE42 4.4 18.8 1.0 O B:PRO40 4.4 19.9 1.0 CD1 B:LEU41 4.5 17.2 1.0 ND1 A:HIS296 4.6 13.1 1.0 CB B:ASP44 4.6 15.9 1.0 O A:HOH482 4.6 45.7 1.0 OD2 B:ASP44 4.7 12.4 1.0 CD A:PRO225 4.7 21.1 1.0 CG A:HIS296 4.7 11.2 1.0 CG A:GLN224 4.8 23.4 1.0 N B:ASP44 4.8 17.8 1.0 C B:PHE42 4.9 18.7 1.0 O A:HOH684 4.9 52.0 1.0 N B:GLU45 4.9 16.8 1.0

A.Chang, S.Singh, K.E.Helmich, R.D.Goff, C.A.Bingman, J.S.Thorson, G.N.Phillips. Complete Set of Glycosyltransferase Structures in the Calicheamicin Biosynthetic Pathway Reveals the Origin of Regiospecificity. Proc.Natl.Acad.Sci.Usa V. 108 17649 2011.
ISSN: ISSN 0027-8424
PubMed: 21987796
DOI: 10.1073/PNAS.1108484108