Chlorine in PDB 3run: New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes

All present enzymatic activity of New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes:
3.2.1.17;

The structure of New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes, PDB code: 3run was solved by N.J.Economou, T.M.Townsend, P.J.Loll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.78 / 1.40
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	60.440, 60.440, 96.830, 90.00, 90.00, 120.00
R / Rfree (%)	14.7 / 18

The binding sites of Chlorine atom in the New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes (pdb code 3run). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes, PDB code: 3run:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2 b:34.5 occ:1.00 CL B:OMZ2 0.0 34.5 1.0 CE1 B:OMZ2 1.7 30.2 1.0 CD1 B:OMZ2 2.7 28.8 1.0 CZ B:OMZ2 2.7 28.0 1.0 OH B:OMZ2 2.9 25.9 1.0 C6 B:GHP4 3.4 21.6 1.0 C5 B:GHP4 3.4 23.2 1.0 O6 B:BGC8 3.5 52.5 0.5 C5A B:RER9 3.9 46.9 0.5 O5 B:BGC8 4.0 30.0 0.5 CG B:OMZ2 4.0 28.2 1.0 CE2 B:OMZ2 4.0 28.4 1.0 C6 B:BGC8 4.1 34.9 0.5 O B:HOH203 4.1 43.9 1.0 O B:HOH202 4.3 42.7 1.0 N3 B:RER9 4.4 51.0 0.5 C1 B:GHP4 4.5 19.5 1.0 CD2 B:OMZ2 4.5 28.6 1.0 C4 B:GHP4 4.5 22.3 1.0 C5 B:BGC8 4.6 28.3 0.5 O B:ASN3 4.7 19.9 1.0 C B:ASN3 4.9 20.4 1.0

Chlorine binding site 2 out of 3 in the New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl6 b:26.6 occ:1.00 CL B:OMY6 0.0 26.6 1.0 CE1 B:OMY6 1.7 22.2 1.0 CD1 B:OMY6 2.7 20.6 1.0 CZ B:OMY6 2.7 21.4 1.0 OCZ B:OMY6 3.0 22.1 1.0 C3 B:GHP4 3.1 21.9 1.0 O5 B:BGC8 3.2 34.5 0.5 C6 B:BGC8 3.3 25.7 0.5 C2 B:GHP4 3.4 20.2 1.0 C5 B:BGC8 3.6 40.1 0.5 CB A:DAL168 3.7 21.2 1.0 N A:DAL168 3.8 19.0 1.0 C4 B:GHP4 3.9 22.3 1.0 C A:DAL167 3.9 17.7 1.0 O6 B:BGC8 3.9 55.0 0.5 O A:CCS165 4.0 24.5 1.0 CG B:OMY6 4.0 19.4 1.0 CE2 B:OMY6 4.0 19.8 1.0 C1 B:BGC8 4.0 23.5 0.5 CA A:DAL167 4.1 16.6 1.0 O A:HOH377 4.1 46.8 1.0 C4 B:RER9 4.1 41.6 0.5 O B:GHP4 4.2 15.5 1.0 O4 B:GHP4 4.3 22.9 1.0 C1 B:GHP4 4.3 19.5 1.0 N A:DAL167 4.4 17.9 1.0 O A:LYS166 4.4 17.1 1.0 CA A:DAL168 4.4 20.8 1.0 O A:DAL167 4.4 19.4 1.0 C3A B:RER9 4.5 55.1 0.5 CD2 B:OMY6 4.5 19.7 1.0 C A:LYS166 4.6 18.1 1.0 C5 B:GHP4 4.7 23.2 1.0 O4 B:RER9 4.7 53.8 0.5 C B:GHP4 4.7 15.4 1.0 C5 B:RER9 4.8 29.9 0.5 C3 B:RER9 4.9 46.8 0.5 C6 B:GHP4 4.9 21.6 1.0

Chlorine binding site 3 out of 3 in the New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of New Strategy to Analyze Structures of Glycopeptide Antibiotic-Target Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:20.0 occ:1.00 O A:HOH444 2.5 64.6 1.0 O A:HOH550 3.0 20.9 1.0 N A:ARG145 3.1 7.3 1.0 O A:HOH453 3.2 41.9 1.0 N A:ASN144 3.3 7.2 1.0 C A:THR142 3.3 6.9 1.0 CA A:THR142 3.5 7.7 1.0 CB A:THR142 3.6 8.1 1.0 O A:THR142 3.6 8.0 1.0 N A:PRO143 3.7 6.8 1.0 CB A:ARG145 3.7 10.0 1.0 CB A:ASN144 3.8 8.9 1.0 CA A:ASN144 3.8 8.0 1.0 C A:ASN144 4.0 7.0 1.0 CA A:ARG145 4.0 8.0 1.0 C A:PRO143 4.2 6.5 1.0 CD A:PRO143 4.3 7.1 1.0 CG2 A:THR142 4.3 8.2 1.0 CA A:PRO143 4.6 7.5 1.0 O A:HOH532 4.7 24.7 1.0 O A:HOH523 4.7 19.9 1.0 OG1 A:THR142 4.8 9.6 1.0 CG A:ASN144 4.8 12.7 1.0 N A:THR142 4.9 7.0 1.0

N.J.Economou, V.Nahoum, S.D.Weeks, K.C.Grasty, I.J.Zentner, T.M.Townsend, M.W.Bhuiya, S.Cocklin, P.J.Loll. A Carrier Protein Strategy Yields the Structure of Dalbavancin. J.Am.Chem.Soc. V. 134 4637 2012.
ISSN: ISSN 0002-7863
PubMed: 22352468
DOI: 10.1021/JA208755J