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Fluorine in PDB 5bqi: Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain

Enzymatic activity of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain

All present enzymatic activity of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain:
5.3.99.3;

Protein crystallography data

The structure of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain, PDB code: 5bqi was solved by M.J.Fisher, M.A.Schiffler, S.L.Kuklish, S.Antonysamy, J.G.Luz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.43 / 1.88
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 76.335, 76.335, 123.561, 90.00, 90.00, 120.00
R / Rfree (%) 16.5 / 18.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain (pdb code 5bqi). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain, PDB code: 5bqi:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in 5bqi

Go back to Fluorine Binding Sites List in 5bqi
Fluorine binding site 1 out of 5 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:64.7
occ:1.00
 F4 A:4UL201 0.0 64.7 1.0
C22 A:4UL201 1.4 45.8 1.0
F3 A:4UL201 2.2 51.4 1.0
C13 A:4UL201 2.4 40.0 1.0
O A:4UL201 2.8 55.8 1.0
C12 A:4UL201 3.1 32.2 1.0
C11 A:4UL201 3.2 44.9 1.0
N3 A:4UL201 3.4 34.5 1.0
CB A:ALA123 3.6 21.9 1.0
N2 A:4UL201 4.3 41.7 1.0
C16 A:4UL201 4.4 27.2 1.0
C14 A:4UL201 4.5 23.9 1.0
CB A:PRO124 4.7 27.0 1.0
O A:HOH358 4.8 30.9 1.0
CA A:PRO124 4.8 27.6 1.0
CA A:ALA123 4.9 24.7 1.0
C15 A:4UL201 5.0 31.5 1.0

Fluorine binding site 2 out of 5 in 5bqi

Go back to Fluorine Binding Sites List in 5bqi
Fluorine binding site 2 out of 5 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:51.4
occ:1.00
 F3 A:4UL201 0.0 51.4 1.0
C22 A:4UL201 1.4 45.8 1.0
F4 A:4UL201 2.2 64.7 1.0
C13 A:4UL201 2.3 40.0 1.0
O A:HOH358 2.8 30.9 1.0
C12 A:4UL201 3.0 32.2 1.0
C11 A:4UL201 3.0 44.9 1.0
O A:4UL201 3.3 55.8 1.0
N3 A:4UL201 3.4 34.5 1.0
CB A:ALA123 3.4 21.9 1.0
CA A:PRO124 3.4 27.6 1.0
CB A:PRO124 3.6 27.0 1.0
CB A:SER127 3.6 27.6 1.0
N2 A:4UL201 3.6 41.7 1.0
CA A:ALA123 4.1 24.7 1.0
C16 A:4UL201 4.3 27.2 1.0
OG A:SER127 4.3 39.7 1.0
N A:PRO124 4.3 34.1 1.0
C A:PRO124 4.4 22.9 1.0
C14 A:4UL201 4.5 23.9 1.0
C A:4UL201 4.5 50.5 1.0
C A:ALA123 4.7 30.8 1.0
O A:PRO124 4.7 25.8 1.0
N A:SER127 4.8 24.8 1.0
CA A:SER127 4.9 20.1 1.0
N1 A:4UL201 4.9 55.1 1.0
C15 A:4UL201 4.9 31.5 1.0
CG A:PRO124 5.0 30.7 1.0

Fluorine binding site 3 out of 5 in 5bqi

Go back to Fluorine Binding Sites List in 5bqi
Fluorine binding site 3 out of 5 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:78.0
occ:1.00
 F2 A:4UL201 0.0 78.0 1.0
C10 A:4UL201 1.3 86.4 1.0
F A:4UL201 2.1 100.0 1.0
F1 A:4UL201 2.1 0.8 1.0
C7 A:4UL201 2.4 95.2 1.0
C6 A:4UL201 2.8 78.6 1.0
CD2 A:LEU132 3.5 60.8 1.0
C8 A:4UL201 3.6 56.8 1.0
C5 A:4UL201 4.2 61.2 1.0
CG2 A:THR131 4.2 28.4 1.0
CG A:LEU132 4.2 58.5 1.0
CB A:THR131 4.7 28.9 1.0
C9 A:4UL201 4.7 0.0 1.0
CG1 A:VAL128 4.7 33.1 1.0
C4 A:4UL201 5.0 66.6 1.0
O A:VAL128 5.0 27.6 1.0

Fluorine binding site 4 out of 5 in 5bqi

Go back to Fluorine Binding Sites List in 5bqi
Fluorine binding site 4 out of 5 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:0.8
occ:1.00
 F1 A:4UL201 0.0 0.8 1.0
C10 A:4UL201 1.3 86.4 1.0
F2 A:4UL201 2.1 78.0 1.0
F A:4UL201 2.1 100.0 1.0
C7 A:4UL201 2.4 95.2 1.0
C6 A:4UL201 3.2 78.6 1.0
C8 A:4UL201 3.2 56.8 1.0
C5 A:4UL201 4.4 61.2 1.0
C9 A:4UL201 4.5 0.0 1.0
C4 A:4UL201 5.0 66.6 1.0

Fluorine binding site 5 out of 5 in 5bqi

Go back to Fluorine Binding Sites List in 5bqi
Fluorine binding site 5 out of 5 in the Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Discovery of A Potent and Selective Mpges-1 Inhibitor For the Treatment of Pain within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:100.0
occ:1.00
 F A:4UL201 0.0 100.0 1.0
C10 A:4UL201 1.3 86.4 1.0
F2 A:4UL201 2.1 78.0 1.0
F1 A:4UL201 2.1 0.8 1.0
C7 A:4UL201 2.4 95.2 1.0
C8 A:4UL201 2.8 56.8 1.0
C6 A:4UL201 3.6 78.6 1.0
C9 A:4UL201 4.1 0.0 1.0
CD2 A:LEU132 4.6 60.8 1.0
C5 A:4UL201 4.7 61.2 1.0
CG1 A:VAL128 4.8 33.1 1.0
C4 A:4UL201 5.0 66.6 1.0

Reference:

M.A.Schiffler, S.Antonysamy, S.N.Bhattachar, K.M.Campanale, S.Chandrasekhar, B.Condon, P.V.Desai, M.J.Fisher, C.Groshong, A.Harvey, M.J.Hickey, N.E.Hughes, S.A.Jones, E.J.Kim, S.L.Kuklish, J.G.Luz, B.H.Norman, R.E.Rathmell, J.R.Rizzo, T.W.Seng, S.J.Thibodeaux, T.A.Woods, J.S.York, X.P.Yu. Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors. J.Med.Chem. V. 59 194 2016.
ISSN: ISSN 0022-2623
PubMed: 26653180
DOI: 10.1021/ACS.JMEDCHEM.5B01249
Page generated: Thu Aug 1 08:08:12 2024

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