Chlorine in PDB 4p72: Phers in Complex with Compound 2A

All present enzymatic activity of Phers in Complex with Compound 2A:
6.1.1.20;

The structure of Phers in Complex with Compound 2A, PDB code: 4p72 was solved by A.D.Ferguson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.87 / 2.62
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	113.300, 218.830, 107.630, 90.00, 101.94, 90.00
R / Rfree (%)	18.4 / 22.1

The binding sites of Chlorine atom in the Phers in Complex with Compound 2A (pdb code 4p72). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Phers in Complex with Compound 2A, PDB code: 4p72:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Phers in Complex with Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Phers in Complex with Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:75.6 occ:1.00 CL C:2NL301 0.0 75.6 1.0 C11 C:2NL301 1.7 57.5 1.0 C12 C:2NL301 2.7 48.6 1.0 C10 C:2NL301 2.7 50.1 1.0 CB C:GLN95 3.3 39.6 1.0 CD2 C:LEU64 3.6 53.6 1.0 CE C:MET99 3.7 51.4 1.0 O C:SER92 3.9 46.6 1.0 C13 C:2NL301 4.0 44.2 1.0 C9 C:2NL301 4.0 43.2 1.0 CB C:SER92 4.2 48.8 1.0 CG2 C:VAL96 4.2 40.2 1.0 N C:VAL96 4.3 39.3 1.0 CG C:GLN95 4.3 49.3 1.0 C C:GLN95 4.3 44.8 1.0 CA C:GLN95 4.4 39.7 1.0 CD C:GLN95 4.4 69.9 1.0 N2 C:2NL301 4.5 42.9 1.0 CA C:SER92 4.5 45.0 1.0 C C:SER92 4.6 48.8 1.0 NE2 C:GLN95 4.6 57.5 1.0 CD1 C:LEU133 4.7 46.4 1.0 CG1 C:VAL211 4.8 42.9 1.0 O C:GLN95 4.9 46.7 1.0 CG C:LEU64 4.9 50.4 1.0 CD2 C:LEU133 4.9 44.7 1.0 OE1 C:GLN95 4.9 77.7 1.0 CA C:VAL96 4.9 39.2 1.0

Chlorine binding site 2 out of 2 in the Phers in Complex with Compound 2A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Phers in Complex with Compound 2A within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:77.9 occ:1.00 CL D:2NL301 0.0 77.9 1.0 C11 D:2NL301 1.7 62.6 1.0 C12 D:2NL301 2.7 58.1 1.0 C10 D:2NL301 2.7 54.5 1.0 CB D:GLN95 3.4 46.3 1.0 CE D:MET99 3.5 58.5 1.0 CD2 D:LEU64 3.6 52.3 1.0 C13 D:2NL301 4.0 55.0 1.0 C9 D:2NL301 4.0 50.7 1.0 O D:SER92 4.1 46.7 1.0 CG2 D:VAL96 4.2 46.6 1.0 N D:VAL96 4.3 44.5 1.0 C D:GLN95 4.3 50.1 1.0 CG D:GLN95 4.3 62.3 1.0 CB D:SER92 4.4 52.3 1.0 CA D:GLN95 4.5 45.0 1.0 N2 D:2NL301 4.5 51.8 1.0 CD D:GLN95 4.5 82.6 1.0 CD1 D:LEU133 4.7 42.7 1.0 CG1 D:VAL211 4.7 45.0 1.0 NE2 D:GLN95 4.7 75.5 1.0 CA D:SER92 4.7 45.4 1.0 C D:SER92 4.8 48.8 1.0 CD2 D:LEU133 4.8 46.0 1.0 O D:GLN95 4.8 52.0 1.0 CA D:VAL96 4.9 44.2 1.0 CG D:LEU64 4.9 50.8 1.0 SD D:MET99 5.0 63.1 1.0

A.Abibi, A.D.Ferguson, P.R.Fleming, N.Gao, L.I.Hajec, J.Hu, V.A.Laganas, D.C.Mckinney, S.M.Mcleod, D.B.Prince, A.B.Shapiro, E.T.Buurman. The Role of A Novel Auxiliary Pocket in Bacterial Phenylalanyl-Trna Synthetase Druggability. J.Biol.Chem. V. 289 21651 2014.
ISSN: ESSN 1083-351X
PubMed: 24936059
DOI: 10.1074/JBC.M114.574061