Mercury in PDB 5w3b: Crystal Structure of Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure

The structure of Crystal Structure of Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure, PDB code: 5w3b was solved by T.R.Huber, C.D.Snow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.77 / 2.70
Space group	P 6 2 2
Cell size a, b, c (Å), α, β, γ (°)	179.065, 179.065, 50.648, 90.00, 90.00, 120.00
R / Rfree (%)	20.5 / 22.8

The binding sites of Mercury atom in the Crystal Structure of Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure (pdb code 5w3b). 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 Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure, PDB code: 5w3b:
Jump to Mercury binding site number: 1; 2;

Mercury binding site 1 out of 2 in the Crystal Structure of Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure


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 Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg304 b:75.3 occ:0.50 HG A:MBO304 0.0 75.3 0.5 SG A:CYS182 1.7 75.3 0.5 CE1 A:MBO304 2.3 67.2 0.5 CB A:CYS182 3.2 76.8 0.5 O A:LEU181 3.2 64.9 1.0 CE6 A:MBO304 3.2 63.2 0.5 CE2 A:MBO304 3.2 63.7 0.5 CB A:CYS182 3.3 99.9 0.5 OD1 A:ASN156 3.5 76.0 1.0 C A:LEU181 3.7 62.2 1.0 CA A:CYS182 3.7 73.1 0.5 CA A:CYS182 3.8 81.7 0.5 N A:CYS182 3.9 73.2 1.0 SG A:CYS182 4.0 0.6 0.5 CB A:ASN180 4.0 76.4 1.0 HG A:MBO305 4.1 0.3 0.5 C A:ASN180 4.3 64.8 1.0 CG A:ASN156 4.4 78.8 1.0 N A:LEU181 4.4 62.1 1.0 O A:ASN180 4.4 73.5 1.0 CE5 A:MBO304 4.5 66.7 0.5 CB A:ASN156 4.5 59.7 1.0 CE3 A:MBO304 4.5 69.2 0.5 CA A:LEU181 4.7 58.5 1.0 CA A:ASN180 4.7 67.3 1.0 CG A:ASN180 4.7 79.8 1.0 CA A:ASN156 4.9 53.6 1.0 OD1 A:ASN180 5.0 96.5 1.0

Mercury binding site 2 out of 2 in the Crystal Structure of Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure


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 Mutant Cj Ycei Protein (Cj-N182C) with Mercuribenzoic Acid Guest Structure within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg305 b:0.3 occ:0.50 SG A:CYS182 1.7 0.6 0.5 OD1 A:ASN156 2.5 76.0 1.0 CB A:CYS182 3.2 99.9 0.5 CB A:CYS182 3.5 76.8 0.5 CG A:ASN156 3.5 78.8 1.0 OE1 A:GLU184 3.9 0.2 1.0 CA A:CYS182 3.9 81.7 0.5 CA A:CYS182 3.9 73.1 0.5 ND2 A:ASN156 3.9 92.5 1.0 SG A:CYS182 4.0 75.3 0.5 HG A:MBO304 4.1 75.3 0.5 C A:CYS182 4.5 79.6 1.0 CB A:ASN156 4.9 59.7 1.0 CD A:GLU184 4.9 0.1 1.0 O A:CYS182 4.9 87.5 1.0 N A:ILE183 4.9 63.8 1.0

T.R.Huber, E.C.Mcpherson, C.E.Keating, C.D.Snow. Installing Guest Molecules at Specific Sites Within Scaffold Protein Crystals. Bioconjug. Chem. V. 29 17 2018.
ISSN: ISSN 1520-4812
PubMed: 29232505
DOI: 10.1021/ACS.BIOCONJCHEM.7B00668