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Bromine in PDB 2vr4: Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure

Enzymatic activity of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure

All present enzymatic activity of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure:
3.2.1.25;

Protein crystallography data

The structure of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure, PDB code: 2vr4 was solved by L.E.Tailford, W.A.Offen, N.L.Smith, C.Dumon, C.Moreland, J.Gratien, M.P.Heck, R.V.Stick, Y.Bleriot, A.Vasella, H.J.Gilbert, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 65.37 / 1.8
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 91.195, 114.738, 99.173, 90.00, 113.03, 90.00
R / Rfree (%) 17.7 / 22.2

Other elements in 2vr4:

The structure of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure also contains other interesting chemical elements:

Chlorine (Cl) 11 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure (pdb code 2vr4). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure, PDB code: 2vr4:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 1 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1877

b:23.2
occ:0.80
O A:HOH2079 3.2 24.5 1.0
O A:HOH2144 3.2 22.2 1.0
O A:ILE107 3.5 24.3 1.0
N A:ILE107 3.5 23.1 1.0
CB A:LYS142 3.7 22.3 1.0
CB A:PRO140 3.7 22.9 1.0
N A:LYS142 3.8 20.9 1.0
CD1 A:ILE249 3.9 29.5 1.0
CA A:GLY106 4.0 23.3 1.0
N A:VAL141 4.0 21.8 1.0
CG1 A:ILE249 4.0 25.9 1.0
CA A:PRO140 4.1 22.3 1.0
C A:ILE107 4.2 24.5 1.0
C A:PRO140 4.3 22.4 1.0
C A:GLY106 4.3 23.7 1.0
CA A:LYS142 4.4 22.7 1.0
CA A:ILE107 4.5 23.3 1.0
OH A:TYR218 4.8 22.6 1.0
CG A:LYS142 4.9 22.8 1.0
O A:ASP105 4.9 23.3 1.0
C A:VAL141 4.9 19.4 1.0
CD A:LYS142 5.0 24.2 1.0

Bromine binding site 2 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 2 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1878

b:21.9
occ:0.90
N A:HIS284 3.3 23.4 1.0
O A:HOH2195 3.6 31.5 1.0
CA A:ASN283 3.9 20.7 1.0
O A:HIS284 4.0 25.4 1.0
C A:ASN283 4.1 22.1 1.0
CA A:HIS284 4.2 24.0 1.0
CB A:HIS284 4.2 24.1 1.0
CD2 A:HIS284 4.3 28.1 1.0
O A:ILE282 4.5 19.0 1.0
CB A:ASN283 4.6 20.5 1.0
C A:HIS284 4.6 24.4 1.0
CG A:HIS284 4.7 26.2 1.0
OD1 A:ASN283 4.8 22.1 1.0
N A:ASN283 4.9 19.0 1.0

Bromine binding site 3 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 3 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1879

b:21.6
occ:0.60
O A:HOH2561 3.2 15.7 1.0
O A:HOH2341 3.4 37.4 1.0
CE2 A:TYR509 3.8 15.9 1.0
O A:PHE492 4.0 16.9 1.0
CG A:PRO497 4.0 15.1 1.0
CB A:PRO497 4.1 14.5 1.0
CA A:ARG493 4.1 18.4 1.0
CD2 A:TYR509 4.1 13.4 1.0
CB A:HIS511 4.2 15.2 1.0
O A:ARG493 4.5 18.4 1.0
CB A:ARG493 4.6 18.6 1.0
N A:HIS511 4.6 13.9 1.0
C A:ARG493 4.7 18.3 1.0
CD2 A:HIS511 4.7 16.1 1.0
CG A:ARG493 4.8 22.0 1.0
CG A:HIS511 4.8 16.6 1.0
CA A:HIS511 4.8 14.6 1.0
CD A:PRO497 4.9 13.8 1.0
C A:PHE492 4.9 17.7 1.0

Bromine binding site 4 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 4 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1882

b:46.8
occ:0.50
O A:HOH2258 2.8 25.9 1.0
O A:ASN300 2.8 18.7 1.0
ND2 A:ASN390 2.9 14.6 1.0
O A:HOH2259 3.1 25.7 1.0
CB A:ASN390 3.7 13.1 1.0
CG A:ASN390 3.8 13.9 1.0
O A:HOH2279 3.9 28.4 1.0
C A:ASN300 4.0 18.1 1.0
CA A:GLY301 4.2 20.9 1.0
O A:HOH2470 4.4 19.8 1.0
CD1 A:TRP302 4.4 21.3 1.0
NE1 A:TRP302 4.5 19.6 1.0
CE A:LYS358 4.5 18.4 1.0
CG A:MET355 4.6 13.0 1.0
N A:GLY301 4.6 20.0 1.0
C A:GLY301 4.6 22.2 1.0
SD A:MET355 4.7 18.2 1.0
NZ A:LYS358 4.7 17.8 1.0
N A:TRP302 4.7 21.6 1.0
CG A:TRP302 4.7 20.1 1.0
CE2 A:TRP302 4.8 20.2 1.0
O A:PHE356 4.9 15.6 1.0
CD2 A:TRP302 5.0 18.6 1.0

Bromine binding site 5 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 5 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1884

b:32.0
occ:0.70
N A:ASP688 3.2 31.7 1.0
O A:HOH2466 3.5 30.9 1.0
NE2 A:GLN685 3.6 25.8 1.0
CA A:ASP688 3.7 32.2 1.0
N A:ASN687 3.7 31.1 1.0
CG A:GLN685 3.8 24.7 1.0
C A:GLN686 3.9 29.2 1.0
CA A:GLN686 4.0 28.7 1.0
CD A:GLN685 4.2 26.0 1.0
C A:ASN687 4.3 32.6 1.0
N A:GLN686 4.3 26.6 1.0
O A:GLN685 4.4 25.2 1.0
O A:HOH2506 4.4 46.3 1.0
C A:GLN685 4.4 26.2 1.0
CA A:ASN687 4.5 32.3 1.0
O A:GLN686 4.6 28.8 1.0
CB A:ASP688 4.7 32.0 1.0
N A:SER689 4.8 31.0 1.0
C A:ASP688 4.8 31.7 1.0
CB A:GLN685 5.0 25.2 1.0

Bromine binding site 6 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 6 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br1891

b:21.1
occ:0.50
O A:HOH2167 3.2 29.7 1.0
O A:HOH2144 3.2 22.2 1.0
NE2 A:GLN108 3.3 29.8 1.0
CG A:GLN108 3.6 29.2 1.0
CB A:PRO140 3.8 22.9 1.0
CD A:PRO140 3.9 21.5 1.0
N A:PRO140 3.9 21.4 1.0
ND2 A:ASN247 4.0 28.8 1.0
CD A:GLN108 4.0 29.3 1.0
CA A:PRO140 4.0 22.3 1.0
CG A:PRO140 4.1 22.8 1.0
CG2 A:THR138 4.1 22.0 1.0
C A:LEU139 4.4 21.8 1.0
O A:HOH2145 4.5 19.8 1.0
OH A:TYR218 4.7 22.6 1.0
O A:LEU139 4.7 20.1 1.0
CB A:GLN108 4.7 26.1 1.0
O A:THR138 4.8 20.0 1.0
N A:LEU139 4.9 20.9 1.0
C A:THR138 4.9 21.2 1.0
CD1 A:ILE249 5.0 29.5 1.0

Bromine binding site 7 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 7 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1884

b:30.8
occ:0.80
N B:ASP688 3.3 29.1 1.0
NE2 B:GLN685 3.4 21.4 1.0
CA B:ASP688 3.8 30.1 1.0
CG B:GLN685 3.8 22.4 1.0
N B:ASN687 3.9 27.5 1.0
C B:GLN686 4.1 25.4 1.0
CD B:GLN685 4.1 21.6 1.0
CA B:GLN686 4.2 23.4 1.0
C B:ASN687 4.3 29.6 1.0
O B:HOH2471 4.4 33.6 1.0
O B:GLN685 4.4 21.6 1.0
N B:GLN686 4.4 22.1 1.0
C B:GLN685 4.5 21.1 1.0
CA B:ASN687 4.5 29.8 1.0
O B:GLN686 4.7 24.7 1.0
CB B:ASP688 4.8 31.6 1.0
CB B:GLN685 4.9 20.7 1.0
C B:ASP688 4.9 29.8 1.0
N B:SER689 4.9 28.4 1.0

Bromine binding site 8 out of 8 in 2vr4

Go back to Bromine Binding Sites List in 2vr4
Bromine binding site 8 out of 8 in the Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Transition-State Mimicry in Mannoside Hydrolysis: Characterisation of Twenty Six Inhibitors and Insight Into Binding From Linear Free Energy Relationships and 3-D Structure within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br1885

b:22.7
occ:0.80
O B:HOH2103 3.1 31.3 1.0
O B:HOH2165 3.2 21.3 1.0
N B:ILE107 3.5 19.0 1.0
O B:ILE107 3.6 17.9 1.0
CB B:LYS142 3.6 20.5 1.0
N B:LYS142 3.8 19.0 1.0
CB B:PRO140 3.9 20.3 1.0
CA B:GLY106 4.0 18.9 1.0
CD1 B:ILE249 4.0 31.5 1.0
N B:VAL141 4.1 18.4 1.0
CA B:PRO140 4.1 19.2 1.0
CG1 B:ILE249 4.2 27.9 1.0
C B:GLY106 4.3 17.7 1.0
C B:ILE107 4.3 19.2 1.0
CA B:LYS142 4.3 21.2 1.0
C B:PRO140 4.4 19.3 1.0
CA B:ILE107 4.5 18.2 1.0
O B:ASP105 4.8 18.4 1.0
CG B:LYS142 4.9 21.5 1.0
C B:VAL141 4.9 18.2 1.0
CD B:LYS142 4.9 20.1 1.0

Reference:

L.E.Tailford, W.A.Offen, N.L.Smith, C.Dumon, C.Morland, J.Gratien, M.P.Heck, R.V.Stick, Y.Bleriot, A.Vasella, H.J.Gilbert, G.J.Davies. Structural and Biochemical Evidence For A Boat-Like Transition State in Beta-Mannosidases. Nat.Chem.Biol. V. 4 306 2008.
ISSN: ISSN 1552-4450
PubMed: 18408714
DOI: 10.1038/NCHEMBIO.81
Page generated: Wed Jul 10 18:45:32 2024

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