Chlorine in PDB 5wmm: Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios

The structure of Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios, PDB code: 5wmm was solved by A.H.Pang, S.Mori, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.00 / 2.90
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	136.712, 136.712, 228.234, 90.00, 90.00, 120.00
R / Rfree (%)	23.6 / 25.3

The structure of Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios also contains other interesting chemical elements:

Calcium

(Ca)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios (pdb code 5wmm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios, PDB code: 5wmm:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios


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 An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:89.7 occ:1.00 NZ A:LYS682 3.7 97.0 1.0 CE2 A:TRP480 4.0 72.3 1.0 CD1 A:ILE483 4.1 82.1 1.0 CZ2 A:TRP480 4.2 72.2 1.0 CB A:LYS479 4.3 92.2 1.0 NE1 A:TRP480 4.3 72.6 1.0 CD2 A:TRP480 4.3 72.9 1.0 CE A:LYS682 4.4 95.5 1.0 CB A:LYS682 4.4 87.9 1.0 CE1 A:HIS476 4.4 80.7 1.0 CH2 A:TRP480 4.6 72.7 1.0 CD1 A:TRP480 4.7 72.9 1.0 CG A:LYS682 4.7 90.8 1.0 CG A:TRP480 4.7 74.1 1.0 CE3 A:TRP480 4.7 73.0 1.0 ND1 A:HIS476 4.8 81.4 1.0 CZ3 A:TRP480 4.9 72.4 1.0 N A:TRP480 4.9 82.1 1.0 CD A:LYS479 4.9 98.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios


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 An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:96.0 occ:1.00 NE1 A:TRP61 3.6 74.5 1.0 CD2 A:TRP69 3.9 74.5 1.0 CE2 A:TRP69 4.0 74.5 1.0 NE1 A:TRP69 4.3 75.1 1.0 CE3 A:TRP69 4.3 75.0 1.0 CG A:TRP69 4.3 74.4 1.0 CZ2 A:TRP69 4.3 74.8 1.0 CD1 A:TRP61 4.4 74.3 1.0 CD1 A:TRP69 4.4 74.6 1.0 CZ3 A:TRP69 4.6 75.5 1.0 CH2 A:TRP69 4.6 75.4 1.0 CE2 A:TRP61 4.7 75.2 1.0 CB A:TRP69 5.0 73.8 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios


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 An Adenylation Domain Interrupted By A Methylation Domain (AMA4) From Nonribosomal Peptide Synthetase Tios within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1005 b:97.5 occ:1.00 N A:LEU164 3.2 72.1 1.0 NH2 A:ARG368 3.4 63.6 1.0 CA A:HIS163 3.7 75.4 1.0 CG A:GLN85 3.7 0.9 1.0 CG A:LEU164 3.8 69.3 1.0 CB A:LEU164 3.9 69.4 1.0 C A:HIS163 4.0 74.0 1.0 NH1 A:ARG368 4.0 63.3 1.0 CB A:HIS163 4.1 78.0 1.0 CB A:GLN85 4.1 0.8 1.0 CD2 A:HIS163 4.1 84.4 1.0 CA A:LEU164 4.1 70.0 1.0 CZ A:ARG368 4.2 63.6 1.0 NE2 A:GLN85 4.2 0.8 1.0 CG A:HIS163 4.2 81.6 1.0 CA A:GLN85 4.3 97.8 1.0 CD A:GLN85 4.4 1.0 1.0 CD1 A:LEU164 4.4 69.4 1.0 CD2 A:LEU164 4.9 69.3 1.0 O A:GLU162 5.0 74.4 1.0 N A:HIS163 5.0 74.7 1.0

S.Mori, A.H.Pang, T.A.Lundy, A.Garzan, O.V.Tsodikov, S.Garneau-Tsodikova. Structural Basis For Backbone N-Methylation By An Interrupted Adenylation Domain. Nat. Chem. Biol. V. 14 428 2018.
ISSN: ESSN 1552-4469
PubMed: 29556104
DOI: 10.1038/S41589-018-0014-7