Iodine in PDB 3oth: Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form

The structure of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form, PDB code: 3oth was solved by A.Chang, S.Singh, C.A.Bingman, J.S.Thorson, G.N.Phillips Jr., Center Foreukaryotic Structural Genomics (Cesg), Enzyme Discovery For Naturalproduct Biosynthesis (Natpro), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.12 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	45.809, 100.100, 169.881, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 24.7

The binding sites of Iodine atom in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form (pdb code 3oth). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form, PDB code: 3oth:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:I394 b:26.7 occ:1.00 I1 A:CLJ394 0.0 26.7 1.0 C19 A:CLJ394 2.1 24.9 1.0 C24 A:CLJ394 3.1 19.9 1.0 C20 A:CLJ394 3.1 21.9 1.0 C28 A:CLJ394 3.3 17.6 1.0 O6 A:CLJ394 3.3 22.4 1.0 O A:HOH591 3.5 21.1 1.0 OG A:SER119 3.7 14.6 1.0 CB A:SER119 4.0 12.7 1.0 CE1 A:HIS13 4.1 16.3 1.0 CG A:PHE90 4.1 17.4 1.0 CD1 A:PHE90 4.1 15.0 1.0 O A:HOH486 4.3 20.7 1.0 NE2 A:HIS13 4.3 17.2 1.0 C23 A:CLJ394 4.3 19.5 1.0 C21 A:CLJ394 4.4 21.6 1.0 CB A:PHE90 4.4 17.7 1.0 CD2 A:PHE90 4.5 18.2 1.0 CE1 A:PHE90 4.6 20.9 1.0 O A:HOH523 4.6 21.3 1.0 CD1 A:LEU8 4.6 12.2 1.0 CD1 A:ILE151 4.6 19.0 1.0 O A:HOH426 4.7 21.0 1.0 O A:HOH626 4.7 24.3 1.0 O A:HOH571 4.7 23.6 1.0 CE2 A:PHE90 4.9 16.6 1.0 C22 A:CLJ394 4.9 22.0 1.0 CZ A:PHE90 4.9 20.2 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp and Calicheamicin ALPHA3I Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:I394 b:32.2 occ:1.00 I1 B:CLJ394 0.0 32.2 1.0 C19 B:CLJ394 2.1 33.5 1.0 C20 B:CLJ394 3.1 29.1 1.0 C24 B:CLJ394 3.1 27.0 1.0 O6 B:CLJ394 3.2 23.7 1.0 C28 B:CLJ394 3.4 18.8 1.0 OG B:SER119 3.7 21.8 1.0 NE2 B:HIS13 3.8 24.0 1.0 CE1 B:HIS13 3.9 18.2 1.0 CB B:SER119 4.1 18.9 1.0 CD1 B:PHE90 4.3 20.5 1.0 C21 B:CLJ394 4.4 31.1 1.0 C23 B:CLJ394 4.4 25.8 1.0 CG B:PHE90 4.4 21.1 1.0 O B:HOH404 4.5 21.4 1.0 CE1 B:PHE90 4.6 24.0 1.0 CD1 B:LEU8 4.8 19.8 1.0 CD2 B:PHE90 4.8 20.9 1.0 CB B:PHE90 4.8 19.2 1.0 CD1 B:ILE151 4.8 16.2 1.0 C22 B:CLJ394 4.9 31.2 1.0 CZ B:PHE90 5.0 26.1 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