Chlorine in PDB 7q0q: Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B

All present enzymatic activity of Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B:
2.3.1.81;

The structure of Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B, PDB code: 7q0q was solved by N.Pontillo, A.Guskov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.87 / 1.96
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	64.59, 89.235, 103.248, 90, 90, 90
R / Rfree (%)	19 / 23.6

The binding sites of Chlorine atom in the Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B (pdb code 7q0q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B, PDB code: 7q0q:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl805 b:33.4 occ:1.00 O A:HOH1098 3.1 38.2 1.0 O A:HOH1033 3.1 29.2 1.0 O A:HOH1056 3.2 40.9 1.0 N A:VAL54 3.2 21.3 1.0 CA A:ASN123 3.4 38.4 1.0 CG2 A:VAL125 3.6 30.2 1.0 C A:ASN123 3.6 34.2 1.0 N A:VAL125 3.7 31.2 1.0 N A:SER124 3.7 35.1 0.5 CB A:VAL125 3.7 34.3 1.0 N A:SER124 3.7 35.1 0.5 O A:ALA52 3.8 27.8 1.0 CB A:VAL54 3.9 27.2 1.0 CG2 A:VAL54 3.9 28.3 1.0 CA A:SER53 3.9 37.1 1.0 C A:SER53 4.0 31.6 1.0 CA A:VAL54 4.1 28.5 1.0 N A:ASN123 4.1 35.7 1.0 O A:HOH955 4.2 44.1 1.0 O A:ASN123 4.3 39.0 1.0 CA A:VAL125 4.3 37.5 1.0 O A:HOH903 4.5 45.7 1.0 C A:ALA52 4.5 32.0 1.0 CB A:ASN123 4.5 39.7 1.0 C A:SER124 4.6 36.7 0.5 C A:SER124 4.6 36.7 0.5 CA A:SER124 4.7 34.5 0.5 O B:HOH961 4.7 41.6 1.0 N A:SER53 4.7 24.4 1.0 CA A:SER124 4.7 34.5 0.5 OD1 A:ASN123 4.8 51.1 1.0 O A:HOH1124 4.8 39.6 1.0 N A:LEU126 4.9 31.6 1.0 CB A:SER53 4.9 33.1 1.0

Chlorine binding site 2 out of 3 in the Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl702 b:42.3 occ:1.00 NE2 B:HIS51 2.7 28.1 1.0 N B:LEU194 2.9 26.2 1.0 N B:THR193 3.3 20.7 1.0 SD B:MET49 3.4 25.2 1.0 CB B:LEU194 3.5 20.1 1.0 CD2 B:HIS51 3.5 28.3 1.0 CG2 B:ILE192 3.6 21.1 1.0 CA B:LEU194 3.7 24.8 1.0 C B:THR193 3.7 34.1 1.0 CA B:THR193 3.8 29.8 1.0 CE B:MET49 3.8 26.7 1.0 CE1 B:HIS51 3.8 30.0 1.0 CB B:THR193 3.8 28.1 1.0 C B:ILE192 3.9 30.4 1.0 CG1 B:VAL182 4.0 24.2 1.0 CG2 B:VAL182 4.0 25.2 1.0 CG B:MET49 4.2 27.1 1.0 CA B:ILE192 4.2 25.6 1.0 OG1 B:THR193 4.4 34.1 1.0 CB B:ILE192 4.6 23.2 1.0 O B:ILE192 4.6 26.8 1.0 CB B:VAL182 4.7 30.0 1.0 CD2 B:LEU172 4.7 23.6 1.0 CB B:MET49 4.8 25.3 1.0 CG B:HIS51 4.8 28.9 1.0 CG B:LEU194 4.9 24.4 1.0 ND1 B:HIS51 4.9 27.6 1.0 O B:THR193 4.9 25.6 1.0

Chlorine binding site 3 out of 3 in the Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acetyltrasferase(3) Type Iiia in Complex with 3-N-Methyl-Nemycin B within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl703 b:46.9 occ:1.00 N B:VAL54 3.2 37.7 1.0 O B:HOH874 3.2 39.5 1.0 O B:HOH970 3.3 37.9 1.0 CG2 B:VAL54 3.8 33.0 1.0 ND2 B:ASN123 3.8 65.9 1.0 CB B:VAL54 3.8 32.1 1.0 N B:VAL125 3.8 38.6 1.0 O B:ALA52 3.9 38.9 1.0 CA B:ASN123 3.9 54.8 1.0 N B:SER124 3.9 50.7 1.0 CA B:SER53 3.9 33.7 1.0 CB B:VAL125 4.0 43.4 1.0 C B:SER53 4.0 34.5 1.0 C B:ASN123 4.1 54.8 1.0 CA B:VAL54 4.1 32.4 1.0 O B:HOH802 4.2 51.2 1.0 CG2 B:VAL125 4.4 41.9 1.0 CA B:VAL125 4.5 30.2 1.0 C B:ALA52 4.6 36.2 1.0 O B:HOH861 4.6 49.3 1.0 N B:SER53 4.7 30.1 1.0 CG B:ASN123 4.7 63.4 1.0 N B:ASN123 4.7 59.7 1.0 CB B:ASN123 4.8 48.8 1.0 C B:SER124 4.8 41.1 1.0 CA B:SER124 4.8 49.7 1.0 O B:ASN123 4.9 57.4 1.0 CB B:SER53 5.0 36.0 1.0 N B:LYS55 5.0 32.5 1.0

N.Pontillo, E.M.Warszawik, M.Partipilo, A.Stetsenko, M.Loznik, X.Yang, D.J.Slotboom, A.Guskov, A.Herrmann. The 3-N-Alkylation of the Neomycin B Outmaneuvers the Aminoglycoside Resistant Enzyme Acetyltransferase(3)Iiia Via An Unexpected Mechanism To Be Published.