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Fluorine in PDB 3lpg: Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea

Enzymatic activity of Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea

All present enzymatic activity of Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea:
3.2.1.31;

Protein crystallography data

The structure of Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea, PDB code: 3lpg was solved by B.D.Wallace, M.R.Redinbo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.86 / 2.43
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 167.814, 76.934, 125.810, 90.00, 124.75, 90.00
R / Rfree (%) 20.4 / 24.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea (pdb code 3lpg). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea, PDB code: 3lpg:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 3lpg

Go back to Fluorine Binding Sites List in 3lpg
Fluorine binding site 1 out of 2 in the Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F604

b:99.3
occ:1.00
 FAE A:Z78604 0.0 99.3 1.0
CAU A:Z78604 1.4 99.1 1.0
CAH A:Z78604 2.4 0.0 1.0
CAW A:Z78604 2.5 95.0 1.0
OAC A:Z78604 2.6 62.2 1.0
O A:LEU361 2.7 71.1 1.0
N3 A:Z78604 2.9 86.8 1.0
N A:ILE363 3.3 0.9 1.0
CD1 A:LEU561 3.3 51.9 1.0
C A:GLY362 3.6 95.3 1.0
CAF A:Z78604 3.7 0.5 1.0
CAI A:Z78604 3.7 98.3 1.0
C A:LEU361 3.8 70.4 1.0
CAX A:Z78604 3.8 62.8 1.0
CA A:ILE363 3.9 1.0 1.0
CAP A:Z78604 4.0 67.4 1.0
O A:GLY362 4.1 91.8 1.0
CB A:ILE363 4.1 0.9 1.0
CA A:GLY362 4.1 89.0 1.0
CAS A:Z78604 4.2 81.6 1.0
CAG A:Z78604 4.2 0.6 1.0
CAV A:Z78604 4.4 62.4 1.0
N A:GLY362 4.4 79.9 1.0
CG A:LEU561 4.5 53.0 1.0
N2 A:Z78604 4.5 71.7 1.0
N1 A:Z78604 4.9 62.6 1.0

Fluorine binding site 2 out of 2 in 3lpg

Go back to Fluorine Binding Sites List in 3lpg
Fluorine binding site 2 out of 2 in the Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of E. Coli Beta-Glucuronidase Bound with A Novel, Potent Inhibitor 3-(2-Fluorophenyl)-1-(2-Hydroxyethyl)-1-((6-Methyl-2-Oxo-1, 2-Dihydroquinolin-3-Yl)Methyl)Urea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F604

b:0.2
occ:1.00
 FAE B:Z78604 0.0 0.2 1.0
CAU B:Z78604 1.4 0.5 1.0
CAH B:Z78604 2.4 0.0 1.0
OAC B:Z78604 2.5 94.2 1.0
CAW B:Z78604 2.5 0.7 1.0
CA B:GLY362 2.8 88.1 1.0
N3 B:Z78604 2.9 1.0 1.0
O B:LEU361 3.0 87.5 1.0
CD1 B:LEU561 3.1 48.9 1.0
CAF B:Z78604 3.7 0.4 1.0
N B:GLY362 3.7 86.8 1.0
CAI B:Z78604 3.7 0.7 1.0
CAX B:Z78604 3.7 91.6 1.0
C B:LEU361 3.8 86.2 1.0
N B:ILE363 3.9 89.8 1.0
C B:GLY362 3.9 89.4 1.0
CAP B:Z78604 4.0 96.2 1.0
CG2 B:ILE363 4.2 88.0 1.0
CAG B:Z78604 4.2 0.7 1.0
CAS B:Z78604 4.2 0.3 1.0
CAV B:Z78604 4.4 88.6 1.0
N2 B:Z78604 4.6 96.9 1.0
CG B:LEU561 4.6 49.6 1.0
N1 B:Z78604 4.8 91.3 1.0
CB B:ILE363 4.9 87.1 1.0

Reference:

B.D.Wallace, H.Wang, K.T.Lane, J.E.Scott, J.Orans, J.S.Koo, M.Venkatesh, C.Jobin, L.A.Yeh, S.Mani, M.R.Redinbo. Alleviating Cancer Drug Toxicity By Inhibiting A Bacterial Enzyme. Science V. 330 831 2010.
ISSN: ISSN 0036-8075
PubMed: 21051639
DOI: 10.1126/SCIENCE.1191175
Page generated: Sun Dec 13 11:50:30 2020

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