Chlorine in PDB 4mfl: The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone

The structure of The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone, PDB code: 4mfl was solved by S.Y.Lyu, Y.C.Liu, C.Y.Chang, C.J.Huang, T.L.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.90
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	133.581, 133.581, 49.250, 90.00, 90.00, 120.00
R / Rfree (%)	17.4 / 21.1

The binding sites of Chlorine atom in the The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone (pdb code 4mfl). 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 Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone, PDB code: 4mfl:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl398 b:72.5 occ:1.00 CL B:3MY398 0.0 72.5 1.0 CE2 B:3MY398 1.8 73.8 1.0 CD2 B:3MY398 2.7 76.7 1.0 CZ B:3MY398 2.8 73.9 1.0 OBD B:3MY398 3.1 72.5 1.0 O6 B:GCS502 3.1 44.9 1.0 C3 B:GHP400 3.7 64.3 1.0 C2 B:GHP400 3.9 64.8 1.0 C6 B:GCS502 3.9 44.5 1.0 SD A:MET161 3.9 26.6 0.5 CG B:3MY398 4.0 77.5 1.0 CE A:MET161 4.0 29.6 0.5 CG A:GLU280 4.0 29.7 1.0 O5 B:GCS502 4.1 41.9 1.0 CE1 B:3MY398 4.1 74.0 1.0 CZ A:PHE281 4.1 27.3 1.0 CZ2 A:TRP163 4.3 36.5 1.0 CD1 B:3MY398 4.5 76.8 1.0 CD A:GLU280 4.5 31.1 1.0 OE2 A:GLU280 4.5 30.4 1.0 CE2 A:PHE281 4.6 25.4 1.0 C5 B:GCS502 4.7 43.1 1.0 SD A:MET161 4.7 32.3 0.5 CE1 A:PHE281 4.8 26.3 1.0 C4 B:GHP400 4.8 60.0 1.0 O B:HOH606 4.8 36.7 1.0

Chlorine binding site 2 out of 2 in the The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:74.8 occ:1.00 CL B:OMY402 0.0 74.8 1.0 CE1 B:OMY402 1.8 65.0 1.0 CD1 B:OMY402 2.7 64.3 1.0 CZ B:OMY402 2.8 61.8 1.0 OCZ B:OMY402 3.0 58.5 1.0 C5 B:GHP400 3.2 60.9 1.0 C6 B:GHP400 3.4 62.9 1.0 O B:HOH604 4.0 44.7 1.0 CG B:OMY402 4.0 65.2 1.0 CE2 B:OMY402 4.1 59.8 1.0 C4 B:GHP400 4.1 60.0 1.0 SD A:MET315 4.2 39.2 0.5 CE A:MET315 4.4 38.1 0.5 C1 B:GHP400 4.4 66.0 1.0 O B:GHP400 4.4 67.5 1.0 CD2 B:OMY402 4.5 62.1 1.0 O4 B:GHP400 4.6 56.3 1.0 CB A:SER235 4.6 29.0 1.0 C B:GHP400 4.9 68.5 1.0 C3 B:GHP400 4.9 64.3 1.0 CE A:MET315 5.0 37.2 0.5

S.Y.Lyu, Y.C.Liu, C.Y.Chang, C.J.Huang, Y.H.Chiu, C.M.Huang, N.S.Hsu, K.H.Lin, C.J.Wu, M.D.Tsai, T.L.Li. Multiple Complexes of Long Aliphatic N-Acyltransferases Lead to Synthesis of 2,6-Diacylated/2-Acyl-Substituted Glycopeptide Antibiotics, Effectively Killing Vancomycin-Resistant Enterococcus J.Am.Chem.Soc. V. 136 10989 2014.
ISSN: ISSN 0002-7863
PubMed: 25095906
DOI: 10.1021/JA504125V