Gold in PDB 6li6: Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl

The structure of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl, PDB code: 6li6 was solved by Q.Zhang, M.Wang, H.Sun, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.35 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.820, 84.750, 81.600, 90.00, 98.17, 90.00
R / Rfree (%)	17.9 / 21

The binding sites of Gold atom in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl (pdb code 6li6). This binding sites where shown within 5.0 Angstroms radius around Gold atom.
In total 5 binding sites of Gold where determined in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl, PDB code: 6li6:
Jump to Gold binding site number: 1; 2; 3; 4; 5;

Gold binding site 1 out of 5 in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 1 of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl within 5.0Å range: probe atom residue distance (Å) B Occ A:Au601 b:27.6 occ:0.40 NE2 A:HIS252 2.2 23.1 1.0 P1 A:3EP604 2.5 45.8 1.0 H12 A:3EP604 2.7 57.3 1.0 HE1 A:HIS252 2.8 28.9 1.0 CE1 A:HIS252 2.8 24.1 1.0 H41 A:3EP604 2.8 74.3 1.0 H61 A:3EP604 3.0 43.5 1.0 C1 A:3EP604 3.1 47.7 1.0 CD2 A:HIS252 3.3 23.6 1.0 C4 A:3EP604 3.6 61.9 1.0 H62 A:3EP604 3.6 43.5 1.0 C6 A:3EP604 3.6 36.2 1.0 C3 A:3EP604 3.6 58.3 1.0 HD12 A:ILE428 3.6 44.1 1.0 NH2 A:ARG249 3.7 25.6 1.0 HD12 A:LEU470 3.7 32.5 1.0 HH22 A:ARG249 3.7 30.7 1.0 HD2 A:HIS252 3.7 28.4 1.0 H11 A:3EP604 3.7 57.3 1.0 C5 A:3EP604 3.7 46.2 1.0 HH21 A:ARG249 3.8 30.7 1.0 H32 A:3EP604 3.9 70.0 1.0 CZ A:ARG249 3.9 24.1 1.0 H42 A:3EP604 4.0 74.3 1.0 ND1 A:HIS252 4.0 24.0 1.0 HE1 A:TYR258 4.0 24.1 1.0 H22 A:3EP604 4.0 56.3 1.0 H52 A:3EP604 4.2 55.4 1.0 C2 A:3EP604 4.2 46.9 1.0 CG A:HIS252 4.3 20.5 1.0 NH1 A:ARG249 4.3 24.2 1.0 H43 A:3EP604 4.3 74.3 1.0 HH12 A:ARG249 4.3 29.1 1.0 H31 A:3EP604 4.4 70.0 1.0 NE A:ARG249 4.5 21.5 1.0 H51 A:3EP604 4.5 55.4 1.0 OE2 A:GLU472 4.5 36.8 1.0 H63 A:3EP604 4.5 43.5 1.0 OD2 A:ASP251 4.5 31.8 1.0 HE A:ARG249 4.5 25.8 1.0 CD1 A:LEU470 4.6 27.1 1.0 CD1 A:ILE428 4.6 36.7 1.0 HG21 A:ILE428 4.6 29.3 1.0 HD13 A:LEU470 4.6 32.5 1.0 HB2 A:LEU470 4.6 29.9 1.0 HD1 A:HIS252 4.7 28.8 1.0 CE1 A:TYR258 4.7 20.0 1.0 HD11 A:ILE428 4.7 44.1 1.0 H21 A:3EP604 4.7 56.3 1.0 HH11 A:ARG249 4.8 29.1 1.0 H23 A:3EP604 4.9 56.3 1.0 OH A:TYR258 4.9 22.9 1.0 HD11 A:LEU470 5.0 32.5 1.0

Gold binding site 2 out of 5 in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 2 of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl within 5.0Å range: probe atom residue distance (Å) B Occ A:Au602 b:23.0 occ:0.21 OE2 A:GLU246 2.2 26.0 1.0 OG1 A:TPO285 2.2 27.5 1.0 OD2 A:ASP465 2.2 27.1 1.0 NE2 A:HIS466 2.2 21.5 1.0 OE1 A:GLU246 2.3 25.9 1.0 O3P A:TPO285 2.3 36.3 1.0 CD A:GLU246 2.6 25.0 1.0 CE1 A:HIS466 2.9 24.7 1.0 P A:TPO285 2.9 32.8 1.0 HE1 A:HIS466 2.9 29.7 1.0 CG A:ASP465 3.1 25.6 1.0 CD2 A:HIS466 3.3 23.9 1.0 OD1 A:ASP465 3.4 22.3 1.0 CB A:TPO285 3.4 30.3 1.0 HA A:TPO285 3.5 28.2 1.0 HG22 A:TPO285 3.6 29.6 1.0 HD2 A:HIS466 3.6 28.7 1.0 HG1 A:THR247 3.6 30.2 1.0 O1P A:TPO285 3.7 28.5 1.0 CA A:TPO285 3.7 23.5 1.0 N A:TPO285 3.7 21.1 1.0 HA A:GLU246 3.9 22.7 1.0 CG2 A:TPO285 3.9 24.7 1.0 H A:THR247 3.9 21.0 1.0 ND1 A:HIS466 4.0 19.9 1.0 HG21 A:TPO285 4.1 29.6 1.0 CG A:GLU246 4.1 23.4 1.0 O2P A:TPO285 4.1 43.2 1.0 HB A:TPO285 4.1 36.4 1.0 O A:HOH738 4.1 25.3 1.0 HD21 A:ASN329 4.2 27.6 1.0 CG A:HIS466 4.2 21.3 1.0 HD2 A:HIS395 4.3 49.3 1.0 HE1 A:HIS478 4.3 32.9 1.0 NE2 A:HIS478 4.3 25.7 1.0 OG1 A:THR247 4.3 25.2 1.0 CE1 A:HIS478 4.4 27.4 1.0 CB A:ASP465 4.4 20.1 1.0 HB2 A:ASP465 4.4 24.1 1.0 HG3 A:GLU246 4.5 28.1 1.0 N A:THR247 4.5 17.5 1.0 HG2 A:GLU246 4.5 28.1 1.0 C A:SER284 4.5 24.2 1.0 HA A:SER284 4.6 26.6 1.0 CA A:GLU246 4.6 18.9 1.0 CD2 A:HIS395 4.7 41.1 1.0 HD1 A:HIS466 4.7 23.9 1.0 HE2 A:HIS395 4.7 68.1 1.0 CB A:GLU246 4.8 20.6 1.0 HG23 A:TPO285 4.8 29.6 1.0 HB3 A:ASP465 4.8 24.1 1.0 NE2 A:HIS395 4.9 56.8 1.0 H A:HIS466 5.0 24.4 1.0 HB2 A:GLU246 5.0 24.7 1.0 HA A:THR247 5.0 23.7 1.0 C A:GLU246 5.0 18.9 1.0 CD2 A:HIS478 5.0 24.8 1.0

Gold binding site 3 out of 5 in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 3 of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl within 5.0Å range: probe atom residue distance (Å) B Occ A:Au603 b:36.2 occ:0.28 O A:HOH862 2.2 43.5 1.0 ND1 A:HIS424 2.2 41.1 1.0 CE1 A:HIS424 2.6 44.7 1.0 CG A:HIS424 2.8 36.5 1.0 HE1 A:HIS424 2.9 53.6 1.0 HB3 A:HIS424 3.1 41.8 1.0 NE2 A:HIS424 3.4 44.8 1.0 CD2 A:HIS424 3.5 48.8 1.0 CB A:HIS424 3.5 34.8 1.0 HE2 A:HIS424 4.0 53.7 1.0 H A:GLN425 4.2 38.9 1.0 HB2 A:HIS424 4.2 41.8 1.0 N A:GLN425 4.2 32.4 1.0 HA A:GLN425 4.2 39.5 1.0 HD2 A:HIS424 4.3 58.5 1.0 C A:HIS424 4.3 31.8 1.0 HG13 A:ILE428 4.4 36.8 1.0 CA A:HIS424 4.5 30.2 1.0 HG12 A:ILE428 4.5 36.8 1.0 HB2 A:GLN425 4.6 41.7 1.0 H32 A:3EP604 4.6 70.0 1.0 CA A:GLN425 4.7 32.9 1.0 O A:HIS424 4.7 28.1 1.0 CG1 A:ILE428 4.9 30.6 1.0

Gold binding site 4 out of 5 in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 4 of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl within 5.0Å range: probe atom residue distance (Å) B Occ B:Au601 b:40.2 occ:0.36 NE2 B:HIS252 2.2 44.2 1.0 H61 B:3EP603 2.4 74.6 1.0 P1 B:3EP603 2.5 0.4 1.0 H62 B:3EP603 2.5 74.6 1.0 C6 B:3EP603 2.8 62.2 1.0 CE1 B:HIS252 2.8 43.6 1.0 HE1 B:HIS252 2.9 52.4 1.0 C5 B:3EP603 3.2 65.9 1.0 H21 B:3EP603 3.3 81.8 1.0 CD2 B:HIS252 3.3 40.0 1.0 H41 B:3EP603 3.4 80.5 1.0 H32 B:3EP603 3.4 89.0 1.0 C3 B:3EP603 3.5 74.2 1.0 HD12 B:ILE428 3.7 56.3 1.0 H52 B:3EP603 3.7 79.0 1.0 HD12 B:LEU470 3.7 53.5 1.0 H63 B:3EP603 3.7 74.6 1.0 HD2 B:HIS252 3.7 48.1 1.0 H22 B:3EP603 3.7 81.8 1.0 C2 B:3EP603 3.8 68.1 1.0 C1 B:3EP603 3.8 78.6 1.0 HH21 B:ARG249 3.9 55.5 1.0 C4 B:3EP603 4.0 67.0 1.0 NH2 B:ARG249 4.0 46.2 1.0 ND1 B:HIS252 4.0 33.6 1.0 H51 B:3EP603 4.0 79.0 1.0 HE1 B:TYR258 4.1 41.8 1.0 CZ B:ARG249 4.2 43.0 1.0 HH22 B:ARG249 4.2 55.5 1.0 HD11 B:ILE428 4.2 56.3 1.0 CG B:HIS252 4.3 37.0 1.0 HB2 B:LEU470 4.3 58.4 1.0 H31 B:3EP603 4.4 89.0 1.0 OD2 B:ASP251 4.4 53.1 1.0 HE B:ARG249 4.4 56.6 1.0 CD1 B:ILE428 4.4 46.9 1.0 H11 B:3EP603 4.4 94.3 1.0 NE B:ARG249 4.4 47.2 1.0 HD13 B:LEU470 4.4 53.5 1.0 H12 B:3EP603 4.5 94.3 1.0 CD1 B:LEU470 4.5 44.6 1.0 H43 B:3EP603 4.6 80.5 1.0 OE1 B:GLU472 4.6 56.5 1.0 H42 B:3EP603 4.6 80.5 1.0 H23 B:3EP603 4.7 81.8 1.0 HD1 B:HIS252 4.7 40.4 1.0 NH1 B:ARG249 4.8 44.8 1.0 CE1 B:TYR258 4.8 34.8 1.0 OH B:TYR258 4.8 37.7 1.0 HG13 B:ILE428 4.8 54.4 1.0 HH12 B:ARG249 4.9 53.8 1.0 HG21 B:ILE428 4.9 50.3 1.0 HG23 B:ILE428 4.9 50.3 1.0 CG B:ASP251 5.0 38.5 1.0 HD3 B:ARG249 5.0 47.3 1.0

Gold binding site 5 out of 5 in the Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl


Mono view


Stereo pair view

A full contact list of Gold with other atoms in the Au binding site number 5 of Crystal Structure of Mcr-1-S Treated By Au(PET3)Cl within 5.0Å range: probe atom residue distance (Å) B Occ B:Au602 b:28.2 occ:0.15 OG1 B:TPO285 2.2 42.2 1.0 OE1 B:GLU246 2.2 34.5 1.0 OD2 B:ASP465 2.2 36.0 1.0 NE2 B:HIS466 2.2 40.5 1.0 OE2 B:GLU246 2.2 36.6 1.0 O2P B:TPO285 2.4 55.9 1.0 CD B:GLU246 2.5 37.9 1.0 P B:TPO285 2.9 54.8 1.0 CE1 B:HIS466 3.0 37.7 1.0 CG B:ASP465 3.1 36.0 1.0 HE1 B:HIS466 3.1 45.2 1.0 CD2 B:HIS466 3.2 34.7 1.0 HG22 B:TPO285 3.2 48.7 1.0 CB B:TPO285 3.4 42.9 1.0 HD2 B:HIS466 3.4 41.6 1.0 OD1 B:ASP465 3.4 29.7 1.0 HG1 B:THR247 3.4 40.6 1.0 HA B:TPO285 3.6 50.4 1.0 O1P B:TPO285 3.7 46.2 1.0 CG2 B:TPO285 3.7 40.6 1.0 CA B:TPO285 3.8 42.0 1.0 N B:TPO285 3.8 30.8 1.0 HA B:GLU246 3.9 33.8 1.0 H B:THR247 3.9 36.8 1.0 HG21 B:TPO285 4.0 48.7 1.0 CG B:GLU246 4.0 32.9 1.0 ND1 B:HIS466 4.0 35.2 1.0 O3P B:TPO285 4.1 60.9 1.0 OG1 B:THR247 4.1 33.8 1.0 CG B:HIS466 4.2 32.6 1.0 HB B:TPO285 4.2 51.5 1.0 HD21 B:ASN329 4.2 35.8 1.0 O B:HOH738 4.3 31.5 1.0 HG3 B:GLU246 4.4 39.5 1.0 CB B:ASP465 4.4 29.6 1.0 HG2 B:GLU246 4.4 39.5 1.0 HB2 B:ASP465 4.5 35.5 1.0 N B:THR247 4.5 30.7 1.0 HE2 B:HIS478 4.5 80.4 1.0 HG23 B:TPO285 4.6 48.7 1.0 NE2 B:HIS478 4.6 67.0 1.0 CA B:GLU246 4.6 28.1 1.0 C B:SER284 4.6 35.4 1.0 HA B:SER284 4.7 48.7 1.0 HD1 B:HIS466 4.8 42.3 1.0 CE1 B:HIS478 4.8 69.9 1.0 ND2 B:ASN329 4.8 29.8 1.0 HE1 B:HIS478 4.8 83.9 1.0 CB B:GLU246 4.8 29.8 1.0 HB3 B:ASP465 4.9 35.5 1.0 HD22 B:ASN329 4.9 35.8 1.0 HB2 B:GLU246 5.0 35.7 1.0 HA B:THR247 5.0 35.9 1.0 C B:GLU246 5.0 32.6 1.0 H B:HIS466 5.0 37.4 1.0

H.Sun, Q.Zhang, R.Wang, H.Wang, Y.T.Wong, M.Wang, Q.Hao, A.Yan, R.Y.Kao, P.L.Ho, H.Li. Resensitizing Carbapenem- and Colistin-Resistant Bacteria to Antibiotics Using Auranofin. Nat Commun V. 11 5263 2020.
ISSN: ESSN 2041-1723
PubMed: 33067430
DOI: 10.1038/S41467-020-18939-Y