Chlorine in PDB 2onz: Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy

All present enzymatic activity of Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy:
2.1.1.28;

The structure of Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy, PDB code: 2onz was solved by N.Drinkwater, J.L.Martin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.45 / 2.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.490, 94.490, 187.880, 90.00, 90.00, 90.00
R / Rfree (%)	21.6 / 26.4

The binding sites of Chlorine atom in the Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (pdb code 2onz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy, PDB code: 2onz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:51.7 occ:1.00 CL1 A:TMJ2001 0.0 51.7 1.0 C14 A:TMJ2001 1.7 53.3 1.0 C15 A:TMJ2001 2.7 54.4 1.0 C13 A:TMJ2001 2.7 52.0 1.0 CD1 A:TYR85 3.5 46.0 1.0 O A:GLY54 3.7 50.5 1.0 CG A:LEU58 3.8 53.5 1.0 CE1 A:TYR85 3.8 46.7 1.0 CA A:GLY54 3.8 49.0 1.0 CE2 A:TYR126 3.8 52.1 1.0 CB A:ALA57 4.0 46.8 1.0 C11 A:TMJ2001 4.0 53.3 1.0 C12 A:TMJ2001 4.0 52.8 1.0 CD2 A:LEU58 4.0 52.4 1.0 CD2 A:TYR126 4.1 52.8 1.0 CG A:TYR85 4.1 47.9 1.0 C A:GLY54 4.2 49.0 1.0 N A:LEU58 4.4 52.6 1.0 C10 A:TMJ2001 4.5 54.3 1.0 CD1 A:LEU58 4.6 53.5 1.0 CB A:TYR85 4.6 51.9 1.0 CZ A:TYR85 4.6 47.0 1.0 CE2 A:TYR40 4.8 44.1 1.0 CB A:LEU58 4.9 53.1 1.0 CD2 A:TYR85 4.9 46.8 1.0 N A:GLY54 4.9 49.2 1.0 C A:ALA57 5.0 51.2 1.0

Chlorine binding site 2 out of 2 in the Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of K57A Hpnmt with Inhibitor 7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2002 b:60.4 occ:1.00 CL1 B:TMJ2002 0.0 60.4 1.0 C14 B:TMJ2002 1.7 60.8 1.0 C15 B:TMJ2002 2.7 60.4 1.0 C13 B:TMJ2002 2.7 58.2 1.0 O B:GLY554 3.4 45.1 1.0 CG B:LEU558 3.6 48.0 1.0 CA B:GLY554 3.8 46.9 1.0 CB B:ALA557 3.8 45.2 1.0 CD1 B:TYR585 3.9 46.1 1.0 CD2 B:LEU558 3.9 44.6 1.0 CE2 B:TYR626 3.9 54.1 1.0 C B:GLY554 4.0 46.3 1.0 C11 B:TMJ2002 4.0 58.2 1.0 C12 B:TMJ2002 4.0 57.3 1.0 N B:LEU558 4.2 51.5 1.0 CE1 B:TYR585 4.3 47.5 1.0 CD2 B:TYR626 4.3 54.6 1.0 CG B:TYR585 4.4 47.0 1.0 CD1 B:LEU558 4.4 45.1 1.0 C10 B:TMJ2002 4.5 58.1 1.0 CB B:LEU558 4.7 50.2 1.0 CB B:TYR585 4.7 45.2 1.0 C B:ALA557 4.8 49.7 1.0 CA B:ALA557 4.8 48.8 1.0 O B:VAL553 4.8 50.0 1.0 CA B:LEU558 4.8 51.9 1.0 N B:GLY554 4.9 48.7 1.0

C.L.Gee, N.Drinkwater, J.D.A.Tyndall, G.L.Grunewald, Q.Wu, M.J.Mcleish, J.L.Martin. Enzyme Adaptation to Inhibitor Binding: A Cryptic Binding Site in Phenylethanolamine N-Methyltransferase J.Med.Chem. V. 50 4845 2007.
ISSN: ISSN 0022-2623
PubMed: 17845018
DOI: 10.1021/JM0703385