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Mercury in PDB 4ua1: Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion

Protein crystallography data

The structure of Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion, PDB code: 4ua1 was solved by C.C.Chang, L.Y.Lin, X.W.Zou, C.C.Huang, N.L.Chan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.13 / 2.56
Space group P 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 70.005, 70.556, 71.614, 90.00, 90.00, 90.00
R / Rfree (%) 22.6 / 28.7

Mercury Binding Sites:

The binding sites of Mercury atom in the Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion (pdb code 4ua1). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 2 binding sites of Mercury where determined in the Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion, PDB code: 4ua1:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in 4ua1

Go back to Mercury Binding Sites List in 4ua1
Mercury binding site 1 out of 2 in the Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg201

b:38.4
occ:1.00
SG B:CYS79 2.4 31.2 1.0
SG A:CYS114 2.4 26.4 1.0
SG A:CYS123 2.5 28.3 1.0
O B:CYS79 3.2 30.9 1.0
CB B:CYS79 3.3 30.3 1.0
CB A:CYS114 3.3 27.3 1.0
CA B:CYS79 3.3 30.4 1.0
CB A:CYS123 3.4 29.5 1.0
CD A:PRO124 3.5 29.1 1.0
C B:CYS79 3.6 31.3 1.0
CA A:CYS123 3.7 30.2 1.0
N A:PRO124 4.1 29.0 1.0
C A:CYS123 4.2 30.3 1.0
CA A:CYS114 4.3 28.3 1.0
CG1 A:ILE125 4.4 25.7 1.0
N A:ILE125 4.5 27.6 1.0
CD1 A:ILE125 4.6 24.9 1.0
CG A:PRO124 4.6 29.6 1.0
CB B:TYR83 4.7 27.1 1.0
N B:TYR83 4.7 24.4 1.0
N B:CYS79 4.7 31.9 1.0
CB A:ILE125 4.8 26.0 1.0
N B:ARG80 4.8 28.6 1.0
CB B:MET82 4.8 22.2 1.0
CD A:PRO115 4.9 29.9 1.0
O A:GLU122 4.9 57.6 1.0

Mercury binding site 2 out of 2 in 4ua1

Go back to Mercury Binding Sites List in 4ua1
Mercury binding site 2 out of 2 in the Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Crystal Structure of Dual Function Transcriptional Regulator Merr Form Bacillus Megaterium MB1 in Complex with Mercury (II) Ion within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Hg202

b:37.0
occ:1.00
SG A:CYS79 2.4 27.1 1.0
SG B:CYS114 2.5 34.8 1.0
SG B:CYS123 2.5 27.6 1.0
CB B:CYS123 3.3 28.8 1.0
O A:CYS79 3.3 28.2 1.0
CB A:CYS79 3.4 27.8 1.0
CD B:PRO124 3.5 27.6 1.0
CA A:CYS79 3.5 27.3 1.0
CA B:CYS123 3.6 38.4 1.0
CB B:CYS114 3.6 28.0 1.0
C A:CYS79 3.7 30.7 1.0
N B:PRO124 4.0 27.7 1.0
C B:CYS123 4.1 29.5 1.0
CG1 B:ILE125 4.2 32.1 1.0
CA B:CYS114 4.4 27.4 1.0
CD1 B:ILE125 4.4 26.8 1.0
N B:ILE125 4.5 28.4 1.0
CB A:TYR83 4.6 28.1 1.0
CG B:PRO124 4.7 27.8 1.0
CB B:ILE125 4.7 27.4 1.0
N A:TYR83 4.7 25.9 1.0
CD B:PRO115 4.8 28.6 1.0
N A:CYS79 4.9 43.2 1.0
N B:CYS123 4.9 30.3 1.0
N A:ARG80 4.9 42.3 1.0
CB A:MET82 4.9 26.8 1.0

Reference:

C.C.Chang, L.Y.Lin, X.W.Zou, C.C.Huang, N.L.Chan. Structural Basis of the Mercury(II)-Mediated Conformational Switching of the Dual-Function Transcriptional Regulator Merr Nucleic Acids Res. V. 43 7612 2015.
ISSN: ESSN 1362-4962
PubMed: 26150423
DOI: 10.1093/NAR/GKV681
Page generated: Sun Dec 13 19:12:00 2020

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