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

Enzymatic activity of Crystal Structure of A Merb-Triethyltin Complex

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

Protein crystallography data

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

Other elements in 5u82:

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

Tin (Sn) 2 atoms

Bromine Binding Sites:

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 5u82

Go back to Bromine Binding Sites List in 5u82
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 5u82

Go back to Bromine Binding Sites List in 5u82
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

Reference:

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
Page generated: Sat Dec 12 02:31:06 2020

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