Bromine in PDB 5u82: Crystal Structure of A Merb-Triethyltin Complex

All present enzymatic activity of Crystal Structure of A Merb-Triethyltin Complex:
4.99.1.2;

The structure of Crystal Structure of A Merb-Triethyltin Complex, PDB code: 5u82 was solved by H.M.Wahba, M.Stevenson, A.Mansour, J.Sygusch, D.E.Wilcox, J.G.Omichinski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	46.16 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.572, 88.934, 54.575, 90.00, 98.28, 90.00
R / Rfree (%)	19.1 / 24.2

The structure of Crystal Structure of A Merb-Triethyltin Complex also contains other interesting chemical elements:

Tin

(Sn)

2 atoms

The binding sites of Bromine atom in the Crystal Structure of A Merb-Triethyltin Complex (pdb code 5u82). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Crystal Structure of A Merb-Triethyltin Complex, PDB code: 5u82:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Crystal Structure of A Merb-Triethyltin Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of A Merb-Triethyltin Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br302 b:30.7 occ:0.44 HB3 A:LYS2 2.7 59.8 1.0 HB2 A:LYS2 2.9 59.8 1.0 HD3 A:PRO5 3.0 32.4 1.0 CB A:LYS2 3.3 49.9 1.0 HB3 A:ALA4 3.5 23.8 1.0 HG3 A:PRO5 3.6 35.0 1.0 HG3 A:LYS2 3.8 74.7 1.0 CD A:PRO5 3.8 27.0 1.0 HG2 A:PRO5 3.9 35.0 1.0 CG A:PRO5 3.9 29.2 1.0 CG A:LYS2 4.1 62.2 1.0 HD2 A:PRO5 4.2 32.4 1.0 O A:LYS2 4.3 44.5 1.0 H A:ALA4 4.4 28.8 1.0 CA A:LYS2 4.4 50.1 1.0 CB A:ALA4 4.5 19.8 1.0 C A:LYS2 4.5 43.7 1.0 O A:HOH551 4.7 37.5 1.0 HB2 A:ALA4 4.7 23.8 1.0 HG2 A:LYS2 4.8 74.7 1.0 HA A:LYS2 4.9 60.1 1.0 N A:PRO5 4.9 19.1 1.0 N A:ALA4 4.9 24.0 1.0 HD2 A:LYS2 5.0 70.3 1.0

Bromine binding site 2 out of 2 in the Crystal Structure of A Merb-Triethyltin Complex


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of A Merb-Triethyltin Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Br303 b:25.2 occ:0.75 O A:HOH568 2.1 42.4 1.0 H4 A:ZN0301 2.2 24.8 1.0 SN1 A:ZN0301 2.8 16.4 1.0 C3 A:ZN0301 2.8 20.7 1.0 O A:HOH423 2.9 36.6 1.0 H12 A:ZN0301 2.9 24.8 1.0 C2 A:ZN0301 3.2 20.7 1.0 H6 A:ZN0301 3.2 24.8 1.0 HG21 A:VAL154 3.2 31.2 1.0 C5 A:ZN0301 3.4 20.7 1.0 H13 A:ZN0301 3.4 24.8 1.0 H3 A:ZN0301 3.5 24.8 1.0 C6 A:ZN0301 3.6 20.7 1.0 C4 A:ZN0301 3.7 20.7 1.0 HG11 A:VAL14 3.7 38.0 1.0 HG13 A:VAL14 3.8 38.0 1.0 HG12 A:VAL14 3.8 38.0 1.0 CG1 A:VAL14 4.0 31.7 1.0 HD22 A:LEU10 4.0 29.8 1.0 HG11 A:VAL154 4.0 38.3 1.0 O A:HOH490 4.1 38.2 1.0 HZ A:PHE199 4.1 17.6 1.0 H11 A:ZN0301 4.2 24.8 1.0 CG2 A:VAL154 4.2 26.0 1.0 HH A:TYR74 4.3 29.3 1.0 H5 A:ZN0301 4.3 24.8 1.0 H14 A:ZN0301 4.3 24.8 1.0 HD21 A:LEU24 4.4 28.0 1.0 C1 A:ZN0301 4.4 20.7 1.0 HG23 A:VAL154 4.6 31.2 1.0 HG22 A:VAL154 4.6 31.2 1.0 HD22 A:LEU24 4.6 28.0 1.0 CZ A:PHE199 4.6 14.7 1.0 HE2 A:TYR74 4.7 25.9 1.0 HG1 A:THR20 4.8 39.4 1.0 HB A:VAL154 4.8 36.9 1.0 O A:HOH409 4.8 34.9 1.0 CG1 A:VAL154 4.8 31.9 1.0 CD2 A:LEU10 4.9 24.8 1.0 OH A:TYR74 4.9 24.4 1.0 CB A:VAL154 4.9 30.8 1.0 HD23 A:LEU10 4.9 29.8 1.0

H.M.Wahba, M.J.Stevenson, A.Mansour, J.Sygusch, D.E.Wilcox, J.G.Omichinski. Structural and Biochemical Characterization of Organotin and Organolead Compounds Binding to the Organomercurial Lyase Merb Provide New Insights Into Its Mechanism of Carbon-Metal Bond Cleavage. J. Am. Chem. Soc. V. 139 910 2017.
ISSN: ESSN 1520-5126
PubMed: 27989130
DOI: 10.1021/JACS.6B11327