Mercury in PDB 3g5u: Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding

The structure of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding, PDB code: 3g5u was solved by S.G.Aller, J.Yu, A.Ward, Y.Weng, S.Chittaboina, R.Zhuo, P.M.Harrell, Y.T.Trinh, Q.Zhang, I.L.Urbatsch, G.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.98 / 3.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	97.542, 115.426, 378.858, 90.00, 90.00, 90.00
R / Rfree (%)	30.6 / 34.7

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Mercury atom in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding (pdb code 3g5u). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 12 binding sites of Mercury where determined in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding, PDB code: 3g5u:
Jump to Mercury binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Mercury binding site 1 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1285 b:0.2 occ:1.00 NE1 A:TRP132 2.6 0.3 1.0 SG A:CYS133 2.6 0.2 1.0 CD1 A:TRP132 2.7 0.3 1.0 CE2 A:TRP132 2.9 0.3 1.0 CG A:TRP132 3.2 0.3 1.0 CD2 A:TRP132 3.3 0.3 1.0 CZ2 A:TRP132 3.7 0.3 1.0 CB A:CYS133 3.8 0.2 1.0 N A:CYS133 4.2 0.2 1.0 CA A:CYS133 4.2 0.2 1.0 CB A:TRP132 4.2 0.3 1.0 CE3 A:TRP132 4.3 0.3 1.0 NZ A:LYS930 4.4 98.8 1.0 CH2 A:TRP132 4.6 0.3 1.0 CD2 A:PHE934 4.6 98.1 1.0 CG A:PHE934 4.6 98.1 1.0 C A:TRP132 4.8 0.4 1.0 CZ3 A:TRP132 4.8 0.3 1.0 CE2 A:PHE934 4.9 98.1 1.0 CD1 A:PHE934 4.9 98.1 1.0 CB A:PHE934 5.0 98.1 1.0

Mercury binding site 2 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1286 b:0.5 occ:0.50 SG A:CYS427 2.6 0.5 1.0 CE1 A:TYR397 3.2 0.4 1.0 CD1 A:TYR397 3.5 0.4 1.0 CB A:CYS427 3.7 0.5 1.0 CA A:CYS427 4.1 0.1 1.0 CZ A:TYR397 4.4 0.4 1.0 N A:CYS427 4.7 0.1 1.0 OH A:TYR397 4.8 0.4 1.0 CG A:TYR397 4.9 0.4 1.0

Mercury binding site 3 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1287 b:0.2 occ:1.00 NE2 A:GLN769 2.3 63.0 1.0 CD A:GLN769 2.4 63.0 1.0 CB A:GLN769 2.6 63.0 1.0 SG A:CYS713 2.6 0.2 1.0 CG A:GLN769 3.0 63.0 1.0 OE1 A:GLN769 3.0 63.0 1.0 N A:ALA714 3.3 85.3 1.0 C A:CYS713 3.5 0.2 1.0 CA A:ALA714 3.5 85.3 1.0 CB A:CYS713 3.7 0.2 1.0 OG1 A:THR765 3.7 0.8 1.0 O A:THR765 3.7 74.0 1.0 O A:CYS713 3.8 0.2 1.0 CA A:GLN769 4.0 0.9 1.0 O A:GLY710 4.1 0.7 1.0 CA A:CYS713 4.1 0.2 1.0 CB A:ALA714 4.3 48.8 1.0 C A:THR765 4.4 74.0 1.0 N A:GLN769 4.5 0.9 1.0 ND2 A:ASN717 4.7 0.1 1.0 CB A:ASN717 4.7 0.1 1.0 N A:CYS713 4.7 0.2 1.0 C A:ALA714 4.8 85.3 1.0 CB A:THR765 4.8 0.8 1.0 CA A:THR765 4.9 74.0 1.0 C A:GLY710 4.9 0.7 1.0

Mercury binding site 4 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1288 b:0.2 occ:1.00 SG A:CYS1070 2.6 0.2 1.0 CB A:CYS1070 3.8 0.2 1.0 CE1 A:TYR1040 4.0 0.4 1.0 CZ A:TYR1040 4.2 0.4 1.0 CA A:CYS1070 4.2 0.2 1.0 OG A:SER1073 4.3 0.3 1.0 OH A:TYR1040 4.3 0.4 1.0 CD1 A:TYR1040 4.5 0.4 1.0 CG2 A:THR1074 4.6 93.7 1.0 CE2 A:TYR1040 4.7 0.4 1.0 N A:CYS1070 4.8 0.2 1.0

Mercury binding site 5 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1289 b:0.2 occ:1.00 SG A:CYS1121 2.6 0.2 1.0 N A:CYS1121 3.4 0.2 1.0 CD2 A:PHE1119 3.5 0.6 1.0 O A:PHE1119 3.5 0.3 1.0 CB A:CYS1121 3.6 0.2 1.0 CB A:PHE1119 3.6 0.6 1.0 C A:PHE1119 3.7 0.3 1.0 CG A:PHE1119 3.8 0.6 1.0 C A:ASP1120 3.8 66.6 1.0 CA A:CYS1121 3.9 0.2 1.0 N A:ASP1120 4.0 66.6 1.0 CA A:PHE1119 4.3 0.3 1.0 O A:ASP1120 4.3 66.6 1.0 CA A:ASP1120 4.3 66.6 1.0 CE2 A:PHE1119 4.4 0.6 1.0 OE1 A:GLU269 4.6 0.4 1.0 ND2 A:ASN1126 4.7 0.4 1.0 OE2 A:GLU269 4.8 0.4 1.0 CD1 A:PHE1119 4.9 0.6 1.0

Mercury binding site 6 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 6 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg1290 b:0.2 occ:1.00 SG A:CYS1223 2.6 0.2 1.0 CB A:VAL1225 3.0 63.8 1.0 CG1 A:VAL1225 3.2 63.8 1.0 CD2 A:LEU1195 3.3 1.0 1.0 CG2 A:THR1061 3.4 71.7 1.0 OG1 A:THR1061 3.7 71.7 1.0 O A:CYS1223 3.8 0.2 1.0 CG2 A:VAL1225 3.8 63.8 1.0 CD2 A:LEU1214 3.9 0.4 1.0 CB A:CYS1223 4.0 0.2 1.0 CA A:VAL1225 4.0 0.6 1.0 N A:VAL1225 4.0 0.6 1.0 CB A:THR1061 4.2 71.7 1.0 CB A:ARG1218 4.3 0.5 1.0 C A:CYS1223 4.3 0.2 1.0 CD A:ARG1218 4.3 0.5 1.0 CG A:ARG1218 4.4 0.5 1.0 CA A:CYS1223 4.7 0.2 1.0 CG A:LEU1195 4.7 1.0 1.0 NH1 A:ARG1218 4.8 0.5 1.0 NE A:ARG1218 4.8 0.5 1.0 CG A:LEU1214 4.9 0.4 1.0 CA A:THR1061 4.9 64.2 1.0 C A:ILE1224 4.9 0.1 1.0

Mercury binding site 7 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 7 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1285 b:0.2 occ:1.00 NE1 B:TRP132 2.3 81.4 1.0 CD1 B:TRP132 2.6 81.4 1.0 SG B:CYS133 2.6 0.2 1.0 CE2 B:TRP132 2.7 81.4 1.0 CG B:TRP132 3.1 81.4 1.0 CD2 B:TRP132 3.2 81.4 1.0 CZ2 B:TRP132 3.5 81.4 1.0 CB B:CYS133 3.7 0.2 1.0 CA B:CYS133 4.1 0.2 1.0 N B:CYS133 4.1 0.2 1.0 CE3 B:TRP132 4.3 81.4 1.0 CB B:TRP132 4.3 81.4 1.0 CH2 B:TRP132 4.5 81.4 1.0 NZ B:LYS930 4.6 0.6 1.0 CD2 B:PHE934 4.6 0.0 1.0 CG B:PHE934 4.6 0.0 1.0 C B:TRP132 4.8 0.4 1.0 CZ3 B:TRP132 4.8 81.4 1.0 OD1 B:ASN179 4.9 0.8 1.0 CE2 B:PHE934 4.9 0.0 1.0 CD1 B:PHE934 5.0 0.0 1.0

Mercury binding site 8 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 8 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1286 b:0.5 occ:0.50 SG B:CYS427 2.6 0.5 1.0 N B:CYS427 3.5 0.4 1.0 CB B:CYS427 3.7 0.5 1.0 CA B:CYS427 4.1 0.4 1.0 C B:GLY426 4.6 0.3 1.0 CA B:GLY426 4.6 0.3 1.0 CE1 B:TYR397 4.9 0.6 1.0

Mercury binding site 9 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 9 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1287 b:0.2 occ:1.00 CD B:GLN769 2.4 73.8 1.0 CB B:GLN769 2.4 73.8 1.0 NE2 B:GLN769 2.5 73.8 1.0 SG B:CYS713 2.6 0.2 1.0 CG B:GLN769 2.8 73.8 1.0 OE1 B:GLN769 2.9 73.8 1.0 N B:ALA714 3.2 0.2 1.0 CA B:ALA714 3.5 0.2 1.0 C B:CYS713 3.6 0.2 1.0 CB B:CYS713 3.8 0.2 1.0 O B:GLY710 3.8 0.3 1.0 O B:THR765 3.8 88.4 1.0 CA B:GLN769 3.8 0.2 1.0 OG1 B:THR765 4.0 0.2 1.0 CB B:ALA714 4.1 25.9 1.0 O B:CYS713 4.2 0.2 1.0 CA B:CYS713 4.2 0.2 1.0 N B:GLN769 4.4 0.2 1.0 C B:THR765 4.6 88.4 1.0 C B:GLY710 4.7 0.3 1.0 N B:CYS713 4.8 0.2 1.0 C B:ALA714 4.9 0.2 1.0 C B:GLN769 4.9 0.2 1.0 ND2 B:ASN717 4.9 0.8 1.0 CB B:ASN717 5.0 0.8 1.0

Mercury binding site 10 out of 12 in the Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 10 of Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding within 5.0Å range: probe atom residue distance (Å) B Occ B:Hg1288 b:0.2 occ:1.00 SG B:CYS1070 2.6 0.2 1.0 CB B:CYS1070 3.8 0.2 1.0 CE1 B:TYR1040 4.1 0.7 1.0 CA B:CYS1070 4.2 0.2 1.0 CZ B:TYR1040 4.2 0.7 1.0 OG B:SER1073 4.3 0.1 1.0 OH B:TYR1040 4.4 0.7 1.0 CG2 B:THR1074 4.5 0.4 1.0 CD1 B:TYR1040 4.6 0.7 1.0 CE2 B:TYR1040 4.8 0.7 1.0 N B:CYS1070 4.8 0.2 1.0

S.G.Aller, J.Yu, A.Ward, Y.Weng, S.Chittaboina, R.Zhuo, P.M.Harrell, Y.T.Trinh, Q.Zhang, I.L.Urbatsch, G.Chang. Structure of P-Glycoprotein Reveals A Molecular Basis For Poly-Specific Drug Binding. Science V. 323 1718 2009.
ISSN: ISSN 0036-8075
PubMed: 19325113
DOI: 10.1126/SCIENCE.1168750