Chlorine in PDB 4mfp: 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: 4mfp 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 / 2.15
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	134.107, 134.107, 49.445, 90.00, 90.00, 120.00
R / Rfree (%)	17.7 / 21.7

The binding sites of Chlorine atom in the The Crystal Structure of Acyltransferase in Complex with Decanoyl-Coa and Tei Pseudoaglycone (pdb code 4mfp). 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: 4mfp:
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:91.2 occ:1.00 CL B:3MY398 0.0 91.2 1.0 CE2 B:3MY398 1.8 92.8 1.0 CD2 B:3MY398 2.7 93.5 1.0 CZ B:3MY398 2.8 88.3 1.0 OBD B:3MY398 3.1 84.3 1.0 O6 B:GCS503 3.3 55.7 1.0 C6 B:GCS503 3.4 53.9 1.0 SD A:MET161 3.7 32.0 0.5 C3 B:GHP400 3.8 72.1 1.0 C2 B:GHP400 3.9 73.4 1.0 CG B:3MY398 4.0 92.1 1.0 CE1 B:3MY398 4.1 88.2 1.0 CG A:GLU280 4.1 38.0 1.0 CZ2 A:TRP163 4.1 38.2 1.0 O5 B:GCS503 4.4 49.9 1.0 CZ A:PHE281 4.4 28.2 1.0 CD A:GLU280 4.4 38.4 1.0 OE2 A:GLU280 4.4 37.0 1.0 CE A:MET161 4.5 32.4 0.5 SD A:MET161 4.5 35.2 0.5 CD1 B:3MY398 4.5 91.8 1.0 C5 B:GCS503 4.6 50.8 1.0 O A:HOH539 4.8 39.0 1.0 CE2 A:PHE281 4.9 28.6 1.0 O A:HOH630 4.9 55.4 1.0 C4 B:GHP400 4.9 72.4 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:94.3 occ:1.00 CL B:OMY402 0.0 94.3 1.0 CE1 B:OMY402 1.8 81.5 1.0 CD1 B:OMY402 2.8 77.7 1.0 CZ B:OMY402 2.8 74.1 1.0 OCZ B:OMY402 3.0 71.9 1.0 C5 B:GHP400 3.2 72.9 1.0 C6 B:GHP400 3.4 75.3 1.0 O B:GHP400 4.0 70.5 1.0 C4 B:GHP400 4.0 72.4 1.0 CE2 B:OMY402 4.1 69.4 1.0 CG B:OMY402 4.1 75.9 1.0 C1 B:GHP400 4.3 76.4 1.0 CE A:MET315 4.5 44.4 0.5 O4 B:GHP400 4.5 66.2 1.0 CD2 B:OMY402 4.5 72.2 1.0 SD A:MET315 4.5 44.4 0.5 C B:GHP400 4.7 72.3 1.0 C3 B:GHP400 4.7 72.1 1.0 C2 B:GHP400 4.9 73.4 1.0 CB A:SER235 4.9 31.6 1.0

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