Chlorine in PDB 1yz3: Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139

All present enzymatic activity of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139:
2.1.1.28;

The structure of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139, PDB code: 1yz3 was solved by Q.Wu, C.L.Gee, F.Lin, J.L.Martin, G.L.Grunewald, M.J.Mcleish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.25 / 2.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	93.900, 93.900, 188.300, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24.3

The binding sites of Chlorine atom in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139 (pdb code 1yz3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139, PDB code: 1yz3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:34.3 occ:1.00 CL4 A:SKA3001 0.0 34.3 1.0 C4 A:SKA3001 1.7 39.0 1.0 C5 A:SKA3001 2.7 40.7 1.0 C3 A:SKA3001 2.7 38.9 1.0 C11 A:SKA3001 3.1 44.6 1.0 CL3 A:SKA3001 3.2 20.7 1.0 CE A:MET258 3.6 43.3 1.0 CG1 A:VAL269 3.7 42.0 1.0 NH1 A:ARG44 3.7 40.7 1.0 CG2 A:VAL269 3.8 37.8 1.0 CG2 A:VAL272 3.9 36.4 1.0 C6 A:SKA3001 4.0 41.2 1.0 C2 A:SKA3001 4.0 42.7 1.0 CB A:VAL269 4.1 40.1 1.0 CZ A:ARG44 4.2 42.0 1.0 CE2 A:PHE182 4.3 42.8 1.0 N10 A:SKA3001 4.5 44.5 1.0 C1 A:SKA3001 4.5 42.4 1.0 NH2 A:ARG44 4.5 41.4 1.0 CZ A:PHE182 4.6 45.9 1.0 OD2 A:ASP267 4.6 40.6 1.0 SD A:MET258 4.7 49.8 1.0 NE A:ARG44 4.9 45.5 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:20.7 occ:1.00 CL3 A:SKA3001 0.0 20.7 1.0 C3 A:SKA3001 1.7 38.9 1.0 C2 A:SKA3001 2.7 42.7 1.0 C4 A:SKA3001 2.7 39.0 1.0 CL4 A:SKA3001 3.2 34.3 1.0 CG2 A:VAL53 3.4 38.2 1.0 NZ A:LYS57 3.5 38.4 1.0 O A:HOH1095 3.6 49.9 1.0 CG1 A:VAL53 3.7 37.8 1.0 C1 A:SKA3001 4.0 42.4 1.0 C5 A:SKA3001 4.0 40.7 1.0 CZ A:PHE182 4.0 45.9 1.0 CE A:LYS57 4.1 30.6 1.0 CB A:VAL53 4.1 39.7 1.0 CE A:MET258 4.5 43.3 1.0 C6 A:SKA3001 4.5 41.2 1.0 CE1 A:PHE182 4.6 43.4 1.0 CG2 A:VAL272 4.7 36.4 1.0 CE2 A:PHE182 4.7 42.8 1.0 CD A:LYS57 4.7 36.4 1.0 CD A:ARG44 4.7 46.1 1.0 NH1 A:ARG44 4.8 40.7 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3002 b:19.7 occ:1.00 CL4 B:SKA3002 0.0 19.7 1.0 C4 B:SKA3002 1.7 33.9 1.0 C5 B:SKA3002 2.7 34.3 1.0 C3 B:SKA3002 2.7 31.4 1.0 C11 B:SKA3002 3.1 37.3 1.0 CL3 B:SKA3002 3.2 20.4 1.0 CE B:MET258 3.3 53.6 1.0 CG2 B:VAL272 3.7 25.2 1.0 CG1 B:VAL269 3.7 43.9 1.0 NH1 B:ARG44 3.8 52.6 1.0 C6 B:SKA3002 4.0 38.3 1.0 C2 B:SKA3002 4.0 32.4 1.0 CG2 B:VAL269 4.1 44.1 1.0 CE2 B:PHE182 4.2 35.8 1.0 CB B:VAL269 4.3 45.8 1.0 OD1 B:ASP267 4.4 48.5 1.0 CZ B:ARG44 4.4 56.8 1.0 CZ B:PHE182 4.5 36.6 1.0 N10 B:SKA3002 4.5 41.2 1.0 C1 B:SKA3002 4.5 34.7 1.0 NH2 B:ARG44 4.8 58.9 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Pnmt Complexed with Cofactor Product Adohcy and Inhibitor Sk&F 64139 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3002 b:20.4 occ:1.00 CL3 B:SKA3002 0.0 20.4 1.0 C3 B:SKA3002 1.7 31.4 1.0 C2 B:SKA3002 2.7 32.4 1.0 C4 B:SKA3002 2.7 33.9 1.0 CL4 B:SKA3002 3.2 19.7 1.0 CG2 B:VAL53 3.3 29.8 1.0 CG1 B:VAL53 3.4 35.1 1.0 NZ B:LYS57 3.6 35.1 1.0 O B:HOH1024 3.8 54.2 1.0 CB B:VAL53 3.9 36.7 1.0 CZ B:PHE182 4.0 36.6 1.0 C1 B:SKA3002 4.0 34.7 1.0 CE B:LYS57 4.0 35.6 1.0 C5 B:SKA3002 4.0 34.3 1.0 CD B:LYS57 4.4 36.5 1.0 CG2 B:VAL272 4.5 25.2 1.0 CE1 B:PHE182 4.5 33.1 1.0 C6 B:SKA3002 4.5 38.3 1.0 CE B:MET258 4.6 53.6 1.0 CE2 B:PHE182 4.7 35.8 1.0

Q.Wu, C.L.Gee, F.Lin, J.D.Tyndall, J.L.Martin, G.L.Grunewald, M.J.Mcleish. Structural, Mutagenic, and Kinetic Analysis of the Binding of Substrates and Inhibitors of Human Phenylethanolamine N-Methyltransferase J.Med.Chem. V. 48 7243 2005.
ISSN: ISSN 0022-2623
PubMed: 16279783
DOI: 10.1021/JM050568O