Chlorine in PDB 4ea9: X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution

The structure of X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution, PDB code: 4ea9 was solved by J.B.Thoden, L.A.Reinhardt, P.D.Cook, P.Menden, W.W.Cleland, H.M.Holden, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 0.90
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	114.818, 114.818, 114.818, 90.00, 90.00, 90.00
R / Rfree (%)	13.9 / 15.5

The binding sites of Chlorine atom in the X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution (pdb code 4ea9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution, PDB code: 4ea9:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1002 b:15.8 occ:1.00 O A:HOH1104 2.7 7.6 1.0 O A:GLY112 2.8 6.6 1.0 O A:ALA131 2.9 6.5 1.0 O A:LEU130 3.2 6.9 1.0 NE A:ARG79 3.5 6.4 1.0 N A:ALA114 3.5 6.1 1.0 C A:LEU130 3.6 6.0 1.0 CG1 A:ILE132 3.6 6.4 1.0 C A:ALA131 3.6 5.8 1.0 CD A:ARG79 3.6 6.7 1.0 CZ A:PHE70 3.7 8.1 1.0 O A:HOH1108 3.7 7.9 1.0 CA A:LEU130 3.9 6.4 1.0 C A:GLY112 3.9 6.1 1.0 CB A:ALA114 4.0 7.1 1.0 CA A:VAL113 4.1 6.6 1.0 C A:VAL113 4.1 6.0 1.0 CE2 A:PHE70 4.2 7.7 1.0 N A:ALA131 4.2 6.4 1.0 N A:ILE132 4.3 5.8 1.0 O A:VAL71 4.4 7.4 1.0 CZ A:ARG79 4.4 6.1 1.0 CA A:ALA114 4.4 6.2 1.0 N A:VAL113 4.5 6.5 1.0 CA A:ILE132 4.5 5.8 1.0 CA A:ALA131 4.5 6.3 1.0 CD1 A:ILE132 4.6 7.3 1.0 CE1 A:PHE70 4.6 7.5 1.0 CB A:ILE132 4.6 5.8 1.0 CB A:LEU130 4.7 7.1 1.0 NH1 A:ARG79 4.7 6.6 1.0 CG A:ARG79 4.9 7.3 1.0 CD2 A:LEU130 4.9 10.7 1.0 N A:LEU130 5.0 6.4 1.0

Chlorine binding site 2 out of 3 in the X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:18.3 occ:1.00 O A:HOH1311 2.9 15.0 1.0 O A:HOH1259 2.9 25.9 1.0 NE A:ARG27 3.1 12.0 1.0 N A:VAL33 3.1 9.9 1.0 NH2 A:ARG27 3.6 13.1 1.0 O A:HOH1312 3.7 19.4 1.0 O A:VAL33 3.7 11.7 1.0 CZ A:ARG27 3.8 10.9 1.0 CB A:VAL33 3.9 10.7 1.0 CA A:THR32 3.9 13.2 1.0 CA A:VAL33 4.0 9.3 1.0 C A:THR32 4.0 10.3 1.0 CG A:ARG27 4.0 10.6 1.0 CD A:ARG27 4.1 12.7 1.0 CG2 A:THR32 4.2 24.5 1.0 CG2 A:VAL33 4.2 13.4 1.0 C A:VAL33 4.3 9.3 1.0 O A:HOH1304 4.4 22.4 1.0 CB A:THR32 4.6 20.9 1.0 O A:HOH1191 4.6 29.7 1.0 O A:GLU31 4.7 12.9 1.0 OG1 A:THR32 4.9 27.6 1.0 CG2 A:VAL49 4.9 11.3 1.0 O A:HOH1285 4.9 35.4 1.0

Chlorine binding site 3 out of 3 in the X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Gdp-Perosamine N-Acetyltransferase in Complex with Transition State Analog at 0.9 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:19.1 occ:1.00 O A:HOH1219 3.1 22.2 1.0 N A:ILE210 3.1 9.4 1.0 O A:HOH1152 3.4 15.7 1.0 CA A:LYS209 3.6 9.5 0.6 CA A:LYS209 3.6 9.1 0.4 CG A:LYS209 3.8 14.3 0.4 O A:HOH1391 3.8 60.5 1.0 C A:LYS209 3.8 9.1 1.0 CB A:ILE210 3.9 9.9 1.0 CG1 A:ILE210 4.0 10.4 1.0 CB A:LYS209 4.0 11.5 0.6 CA A:ILE210 4.1 9.2 1.0 CB A:LYS209 4.2 11.9 0.4 CD1 A:ILE210 4.3 11.9 1.0 CG A:LYS209 4.4 13.8 0.6 O A:HOH1115 4.6 16.4 1.0 O A:ALA208 4.6 11.9 1.0 O A:ILE210 4.7 11.1 1.0 N A:LYS209 4.8 9.4 1.0 C A:ILE210 4.9 9.8 1.0

J.B.Thoden, L.A.Reinhardt, P.D.Cook, P.Menden, W.W.Cleland, H.M.Holden. Catalytic Mechanism of Perosamine N-Acetyltransferase Revealed By High-Resolution X-Ray Crystallographic Studies and Kinetic Analyses. Biochemistry V. 51 3433 2012.
ISSN: ISSN 0006-2960
PubMed: 22443398
DOI: 10.1021/BI300197H