Mercury in PDB 8sw2: Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide

The structure of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide, PDB code: 8sw2 was solved by S.S.Hess, A.I.Nguyen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	12.85 / 1.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	8.527, 16.603, 60.908, 90, 90, 90
R / Rfree (%)	18.4 / 19.5

The binding sites of Mercury atom in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide (pdb code 8sw2). This binding sites where shown within 5.0 Angstroms radius around Mercury atom.
In total 5 binding sites of Mercury where determined in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide, PDB code: 8sw2:
Jump to Mercury binding site number: 1; 2; 3; 4; 5;

Mercury binding site 1 out of 5 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 1 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg104 b:12.2 occ:0.67 SG A:CYS8 2.4 9.2 1.0 OXT A:ACT103 2.7 22.4 1.0 HB2 A:CYS8 2.9 8.6 1.0 O A:ACT103 2.9 19.0 1.0 C A:ACT103 3.0 21.7 1.0 CB A:CYS8 3.2 7.1 1.0 O A:HOH204 3.3 18.4 1.0 O A:HOH205 3.5 17.5 1.0 HG A:HG105 3.6 6.5 0.5 HA A:CYS8 3.6 10.5 1.0 HB3 A:CYS8 3.9 8.6 1.0 CA A:CYS8 4.0 8.7 1.0 CH3 A:ACT103 4.3 21.3 1.0 H1 A:ACT103 4.4 25.7 1.0 H3 A:ACT103 4.8 25.7 1.0 H2 A:ACT103 4.9 25.7 1.0 C A:CYS8 5.0 6.2 1.0

Mercury binding site 2 out of 5 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 2 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg105 b:6.5 occ:0.54 SG A:CYS8 2.4 9.2 1.0 O A:CYS8 2.4 5.4 1.0 O A:HOH205 2.7 17.5 1.0 O A:HOH204 2.8 18.4 1.0 C A:CYS8 3.1 6.2 1.0 HB12 A:AIB9 3.1 9.8 1.0 HA A:CYS8 3.2 10.5 1.0 CA A:CYS8 3.4 8.7 1.0 CB A:CYS8 3.4 7.1 1.0 HG A:HG104 3.6 12.2 0.7 HB3 A:CYS8 4.0 8.6 1.0 N A:AIB9 4.0 7.2 1.0 HB2 A:CYS8 4.1 8.6 1.0 CB1 A:AIB9 4.1 8.1 1.0 HB13 A:AIB9 4.3 9.8 1.0 H111 A:I77102 4.5 13.9 1.0 H A:AIB9 4.5 8.7 1.0 CA A:AIB9 4.6 7.6 1.0 H1 A:I77102 4.6 10.8 1.0 H141 A:I77102 4.8 10.1 1.0 N15 A:I77102 4.8 8.9 1.0 N14 A:I77102 4.8 8.3 1.0 N A:CYS8 4.9 6.6 1.0 HB11 A:AIB9 4.9 9.8 1.0 C A:AIB9 5.0 7.5 1.0

Mercury binding site 3 out of 5 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 3 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg106 b:20.7 occ:0.49 HG A:HG106 0.0 20.7 0.5 N10 A:I77102 2.1 12.7 1.0 O A:HOH202 2.3 20.6 1.0 N07 A:I77102 2.4 15.6 1.0 C09 A:I77102 2.9 12.8 1.0 C08 A:I77102 3.0 10.9 1.0 C11 A:I77102 3.1 11.5 1.0 H111 A:I77102 3.2 13.9 1.0 C06 A:I77102 3.4 15.9 1.0 H061 A:I77102 3.6 19.2 1.0 O A:HOH204 3.9 18.4 1.0 C18 A:I77102 4.2 12.5 1.0 C05 A:I77102 4.3 13.6 1.0 C12 A:I77102 4.4 7.7 1.0 C03 A:I77102 4.6 14.4 1.0 HG A:HG106 4.8 32.7 0.2 C17 A:I77102 4.9 11.8 1.0 C04 A:I77102 5.0 14.2 1.0

Mercury binding site 4 out of 5 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 4 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg106 b:37.2 occ:0.35 HG A:HG106 0.0 37.2 0.3 H181 A:I77102 1.3 15.1 1.0 H051 A:I77102 1.6 16.4 1.0 C18 A:I77102 2.3 12.5 1.0 C05 A:I77102 2.3 13.6 1.0 C08 A:I77102 3.0 10.9 1.0 C09 A:I77102 3.0 12.8 1.0 HG A:HG106 3.2 32.7 0.2 C04 A:I77102 3.3 14.2 1.0 C17 A:I77102 3.3 11.8 1.0 H171 A:I77102 3.5 14.3 1.0 H041 A:I77102 3.6 17.2 1.0 N07 A:I77102 4.1 15.6 1.0 N10 A:I77102 4.3 12.7 1.0 C03 A:I77102 4.4 14.4 1.0 C12 A:I77102 4.6 7.7 1.0 C06 A:I77102 4.7 15.9 1.0 C11 A:I77102 4.9 11.5 1.0

Mercury binding site 5 out of 5 in the Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide


Mono view


Stereo pair view

A full contact list of Mercury with other atoms in the Hg binding site number 5 of Porous Framework Formed By Assembly of A Bipyridyl-Conjugated Helical Peptide within 5.0Å range: probe atom residue distance (Å) B Occ A:Hg106 b:32.7 occ:0.16 HG A:HG106 0.0 32.7 0.2 H051 A:I77102 1.8 16.4 1.0 C05 A:I77102 2.1 13.6 1.0 C08 A:I77102 2.6 10.9 1.0 H181 A:I77102 2.8 15.1 1.0 C09 A:I77102 2.8 12.8 1.0 C18 A:I77102 2.9 12.5 1.0 C04 A:I77102 3.0 14.2 1.0 HG A:HG106 3.2 37.2 0.3 H041 A:I77102 3.4 17.2 1.0 N07 A:I77102 3.7 15.6 1.0 N10 A:I77102 3.7 12.7 1.0 C17 A:I77102 3.9 11.8 1.0 C03 A:I77102 4.0 14.4 1.0 C06 A:I77102 4.3 15.9 1.0 H171 A:I77102 4.5 14.3 1.0 C11 A:I77102 4.5 11.5 1.0 C12 A:I77102 4.6 7.7 1.0 HG A:HG106 4.8 20.7 0.5

S.S.Hess, F.Coppola, V.T.Dang, P.N.Tran, P.J.Mickel, J.Oktawiec, Z.Ren, P.Kral, A.I.Nguyen. Noncovalent Peptide Assembly Enables Crystalline, Permutable, and Reactive Thiol Frameworks. J.Am.Chem.Soc. V. 145 19588 2023.
ISSN: ESSN 1520-5126
PubMed: 37639365
DOI: 10.1021/JACS.3C03645