Chlorine in PDB 3otg: Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form

The structure of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form, PDB code: 3otg 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)	45.98 / 2.08
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	106.177, 106.177, 155.817, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 22.7

The binding sites of Chlorine atom in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form (pdb code 3otg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form, PDB code: 3otg:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl394 b:58.3 occ:1.00 O A:HOH494 3.3 67.2 1.0 NE2 A:HIS198 3.3 39.1 1.0 CD A:ARG196 3.5 46.4 1.0 CG A:ARG196 3.8 43.5 1.0 CB A:ARG196 3.9 39.2 1.0 CE1 A:HIS198 3.9 39.0 1.0 CE1 A:PHE386 4.1 39.2 1.0 O A:HOH711 4.1 55.7 1.0 CA A:ARG196 4.2 37.0 1.0 CG A:PRO177 4.3 36.1 1.0 CB A:PRO177 4.5 32.7 1.0 CD2 A:HIS198 4.5 37.4 1.0 NE A:ARG196 4.6 46.3 1.0 NH1 A:ARG196 4.6 46.6 1.0 CD1 A:PHE386 4.7 38.1 1.0 C A:ARG196 4.9 34.9 1.0 O A:ARG196 4.9 33.9 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl395 b:83.1 occ:1.00 CD1 A:PHE90 4.0 45.0 1.0 O A:HOH482 4.0 69.4 1.0 CE1 A:PHE90 4.2 49.3 1.0 OG A:SER119 4.2 35.9 1.0 CG A:PHE90 4.2 38.2 1.0 O A:HOH525 4.3 45.0 1.0 O A:HOH706 4.4 52.7 1.0 CE1 A:HIS13 4.4 29.9 1.0 NE2 A:HIS13 4.4 31.7 1.0 CZ A:PHE90 4.5 49.6 1.0 CD2 A:PHE90 4.5 39.5 1.0 O A:HOH623 4.6 62.9 1.0 CB A:SER119 4.6 32.4 1.0 CD1 A:ILE151 4.6 29.5 1.0 CE2 A:PHE90 4.7 46.2 1.0 CB A:PHE90 4.8 33.1 1.0 O A:HOH481 5.0 61.6 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl396 b:88.1 occ:1.00 NH2 A:ARG110 3.4 93.7 1.0 NH2 A:ARG2 3.8 65.7 1.0 NH1 A:ARG2 3.9 69.4 1.0 CZ A:ARG2 4.4 65.9 1.0 O A:HOH651 4.6 56.9 1.0 CZ A:ARG110 4.7 92.1 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl397 b:83.5 occ:1.00 NH1 A:ARG108 3.4 55.1 1.0 NE A:ARG108 3.4 53.1 1.0 CZ A:ARG108 3.9 52.4 1.0 CG2 A:VAL51 4.0 43.7 1.0 CG A:GLU49 4.2 54.6 1.0 CD A:ARG108 4.6 54.9 1.0 CG2 A:THR32 4.6 37.5 1.0 OE2 A:GLU49 4.7 64.2 1.0 CD A:GLU49 4.9 61.5 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of CALG1, Calicheamicin Glycostyltransferase, Tdp Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl398 b:79.9 occ:1.00 CG A:GLN208 3.1 68.7 0.5 CB A:GLN208 3.8 66.0 0.5 CA A:GLN208 4.0 61.1 0.5 O A:HOH621 4.2 58.7 1.0 CD A:GLN208 4.3 71.6 0.5 NE2 A:GLN208 4.8 68.9 0.5 C A:GLN208 4.9 59.2 0.5 O A:GLN208 4.9 59.6 0.5 N A:GLN208 5.0 59.1 0.5

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