Chlorine in PDB 2obf: Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah)

All present enzymatic activity of Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah):
2.1.1.28;

The structure of Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah), PDB code: 2obf 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)	33.38 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.680, 94.680, 188.300, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 26.7

The binding sites of Chlorine atom in the Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah) (pdb code 2obf). 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 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah), PDB code: 2obf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah)


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 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:44.2 occ:1.00 CL1 A:F832001 0.0 44.2 1.0 C14 A:F832001 1.7 41.9 1.0 C15 A:F832001 2.7 43.0 1.0 C13 A:F832001 2.7 39.4 1.0 CD1 A:TYR85 3.6 45.1 1.0 CD2 A:LEU58 3.7 41.0 1.0 CG A:LEU58 3.7 46.2 1.0 O A:GLY54 3.7 42.9 1.0 CE2 A:TYR126 3.7 44.6 1.0 CA A:GLY54 3.8 40.9 1.0 CD2 A:TYR126 3.9 45.8 1.0 C16 A:F832001 4.0 41.2 1.0 C12 A:F832001 4.0 39.4 1.0 CG A:TYR85 4.0 45.5 1.0 CE1 A:TYR85 4.0 46.7 1.0 CB A:ALA57 4.2 41.4 1.0 C A:GLY54 4.2 41.0 1.0 CD1 A:LEU58 4.3 45.8 1.0 CB A:TYR85 4.4 48.2 1.0 C11 A:F832001 4.5 41.4 1.0 N A:LEU58 4.7 47.3 1.0 CD2 A:TYR85 4.8 45.6 1.0 CZ A:TYR85 4.9 45.5 1.0 CE2 A:TYR40 4.9 40.2 1.0 N A:GLY54 5.0 42.4 1.0 CZ A:TYR126 5.0 46.6 1.0 CB A:LEU58 5.0 45.9 1.0

Chlorine binding site 2 out of 2 in the Structure of K57A Hpnmt with Inhibitor 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah)


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 3-Hydroxymethyl-7-(N-4- Chlorophenylaminosulfonyl)-Thiq and Adohcy (Sah) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2002 b:48.8 occ:1.00 CL1 B:F832002 0.0 48.8 1.0 C14 B:F832002 1.7 48.3 1.0 C15 B:F832002 2.7 47.8 1.0 C13 B:F832002 2.7 44.6 1.0 CG B:LEU558 3.5 39.5 1.0 O B:GLY554 3.5 41.7 1.0 CD1 B:TYR585 3.7 43.2 1.0 CA B:GLY554 3.7 41.7 1.0 CD2 B:LEU558 3.7 34.7 1.0 CE2 B:TYR626 3.8 46.0 1.0 CB B:ALA557 4.0 37.1 1.0 C16 B:F832002 4.0 48.8 1.0 C12 B:F832002 4.0 45.0 1.0 CD1 B:LEU558 4.0 39.7 1.0 C B:GLY554 4.0 40.4 1.0 CD2 B:TYR626 4.1 45.1 1.0 CG B:TYR585 4.1 44.7 1.0 CE1 B:TYR585 4.2 46.5 1.0 N B:LEU558 4.5 42.9 1.0 C11 B:F832002 4.5 46.9 1.0 CB B:TYR585 4.5 43.8 1.0 CB B:LEU558 4.8 40.8 1.0 N B:GLY554 4.9 42.8 1.0 CD2 B:TYR585 4.9 44.2 1.0 CZ B:TYR626 5.0 45.3 1.0 O B:VAL553 5.0 43.4 1.0 CD2 B:LEU547 5.0 50.0 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