Fluorine in PDB 2opb: Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy

All present enzymatic activity of Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy:
2.1.1.28;

The structure of Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy, PDB code: 2opb 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)	54.40 / 2.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.420, 94.420, 187.670, 90.00, 90.00, 90.00
R / Rfree (%)	23.6 / 27.7

The binding sites of Fluorine atom in the Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy (pdb code 2opb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy, PDB code: 2opb:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ A:F4001 b:71.5 occ:1.00 F1 A:F214001 0.0 71.5 1.0 C11 A:F214001 1.4 72.4 1.0 C3 A:F214001 2.4 69.2 1.0 OE2 A:GLU219 2.6 68.0 1.0 N2 A:F214001 3.0 67.8 1.0 CD2 A:TYR222 3.2 75.3 1.0 CE2 A:TYR222 3.4 73.7 1.0 CD A:GLU219 3.6 67.5 1.0 CG A:TYR222 3.6 76.7 1.0 C4 A:F214001 3.7 69.3 1.0 OE1 A:GLU219 3.9 67.6 1.0 CB A:ALA186 3.9 76.9 1.0 CG2 A:VAL231 3.9 70.2 1.0 CZ A:TYR222 4.0 75.4 1.0 CD1 A:TYR222 4.1 77.5 1.0 CB A:TYR222 4.2 73.5 1.0 C1 A:F214001 4.2 67.0 1.0 CE1 A:TYR222 4.3 77.4 1.0 CG1 A:VAL231 4.7 73.1 1.0 OH A:TYR222 4.8 76.1 1.0 CA A:ALA186 4.8 79.5 1.0 O A:PHE182 4.8 76.8 1.0 CG A:GLU219 4.9 70.2 1.0 C10 A:F214001 4.9 67.2 1.0 CB A:ALA216 4.9 68.5 1.0 CB A:VAL231 5.0 74.0 1.0 CB A:PHE182 5.0 67.9 1.0

Fluorine binding site 2 out of 2 in the Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of K57A Hpnmt with Inhibitor 3-Fluoromethyl-7- Thiomorpholinosulfonamide-Thiq and Adohcy within 5.0Å range: probe atom residue distance (Å) B Occ B:F4002 b:79.6 occ:1.00 F1 B:F214002 0.0 79.6 1.0 C11 B:F214002 1.4 73.7 1.0 C3 B:F214002 2.4 68.6 1.0 OE2 B:GLU219 2.8 74.5 1.0 N2 B:F214002 3.0 63.8 1.0 CD2 B:TYR222 3.4 71.3 1.0 CB B:ALA186 3.5 70.8 1.0 CE2 B:TYR222 3.6 72.8 1.0 C4 B:F214002 3.7 68.9 1.0 CG B:TYR222 4.0 70.6 1.0 CD B:GLU219 4.0 78.1 1.0 C1 B:F214002 4.2 65.4 1.0 CZ B:TYR222 4.3 73.3 1.0 CG2 B:VAL231 4.4 79.8 1.0 OE1 B:GLU219 4.5 78.6 1.0 CG1 B:VAL231 4.5 82.8 1.0 CB B:TYR222 4.5 73.1 1.0 O B:PHE182 4.5 69.5 1.0 CA B:ALA186 4.5 71.5 1.0 CD1 B:TYR222 4.6 68.6 1.0 CB B:PHE182 4.7 63.3 1.0 CE1 B:TYR222 4.8 70.3 1.0 CB B:ALA216 4.9 66.7 1.0 C10 B:F214002 4.9 67.1 1.0

C.L.Gee, N.Drinkwater, J.D.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