Chlorine in PDB 3ite: The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase

The structure of The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase, PDB code: 3ite was solved by T.V.Lee, J.S.Lott, R.D.Johnson, L.J.Johnson, V.L.Arcus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.62 / 2.00
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	50.598, 75.280, 84.137, 114.85, 94.78, 90.18
R / Rfree (%)	19.4 / 22.8

The binding sites of Chlorine atom in the The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase (pdb code 3ite). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase, PDB code: 3ite:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl559 b:24.9 occ:1.00 OG A:SER18 3.0 27.2 1.0 NH2 A:ARG192 3.2 17.3 1.0 ND2 A:ASN165 3.2 52.4 1.0 N A:SER18 3.4 19.4 1.0 CB A:SER18 3.4 20.8 1.0 O A:MSE95 3.7 26.2 1.0 CD A:PRO17 3.8 17.9 1.0 C A:MSE95 3.8 24.0 1.0 N A:LYS96 3.8 15.3 1.0 CB A:PRO16 3.9 31.3 1.0 CA A:LYS96 3.9 16.8 1.0 N A:PRO17 4.0 21.1 1.0 CZ A:ARG192 4.0 22.5 1.0 NH1 A:ARG192 4.0 19.5 1.0 CA A:SER18 4.1 16.4 1.0 CB A:MSE95 4.1 16.8 1.0 CB A:PRO17 4.1 18.0 1.0 CG A:LYS96 4.2 18.7 1.0 CG A:PRO17 4.2 22.0 1.0 CG A:ASN165 4.3 68.0 1.0 C A:PRO17 4.3 16.3 1.0 CA A:PRO17 4.4 16.8 1.0 OD1 A:ASN165 4.5 64.5 1.0 C A:PRO16 4.6 20.7 1.0 CA A:MSE95 4.6 18.6 1.0 CB A:LYS96 4.7 16.8 1.0 CA A:PRO16 4.8 27.2 1.0 CG A:PRO16 5.0 27.5 1.0

Chlorine binding site 2 out of 2 in the The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Third Adenylation Domain of the Fungal Sidn Non-Ribosomal Peptide Synthetase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl559 b:22.9 occ:1.00 OG B:SER18 2.9 32.5 1.0 ND2 B:ASN165 3.2 51.4 1.0 NH2 B:ARG192 3.3 16.4 1.0 CB B:SER18 3.4 24.5 1.0 N B:SER18 3.4 21.6 1.0 O B:MSE95 3.7 30.5 1.0 C B:MSE95 3.8 28.0 1.0 CD B:PRO17 3.8 21.9 1.0 N B:LYS96 3.8 16.1 1.0 CA B:LYS96 3.9 17.9 1.0 CB B:PRO16 3.9 27.8 1.0 CA B:SER18 4.0 18.3 1.0 N B:PRO17 4.0 23.4 1.0 NH1 B:ARG192 4.0 20.2 1.0 CZ B:ARG192 4.1 22.5 1.0 CB B:MSE95 4.1 19.5 1.0 CG B:LYS96 4.1 22.4 1.0 CB B:PRO17 4.1 20.6 1.0 CG B:PRO17 4.2 26.4 1.0 C B:PRO17 4.3 17.5 1.0 CG B:ASN165 4.3 65.3 1.0 CA B:PRO17 4.4 21.5 1.0 CA B:MSE95 4.6 22.2 1.0 C B:PRO16 4.6 22.8 1.0 CB B:LYS96 4.6 17.1 1.0 OD1 B:ASN165 4.6 60.2 1.0 CA B:PRO16 4.8 25.0 1.0

T.V.Lee, L.J.Johnson, R.D.Johnson, A.Koulman, G.A.Lane, J.S.Lott, V.L.Arcus. Structure of A Eukaryotic Nonribosomal Peptide Synthetase Adenylation Domain That Activates A Large Hydroxamate Amino Acid in Siderophore Biosynthesis J.Biol.Chem. V. 285 2415 2010.
ISSN: ISSN 0021-9258
PubMed: 19923209
DOI: 10.1074/JBC.M109.071324