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Fluorine in PDB 4yl3: Crystal Structures of Mpges-1 Inhibitor Complexes

Enzymatic activity of Crystal Structures of Mpges-1 Inhibitor Complexes

All present enzymatic activity of Crystal Structures of Mpges-1 Inhibitor Complexes:
5.3.99.3;

Protein crystallography data

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yl3 was solved by J.G.Luz, S.Antonysamy, S.L.Kuklish, M.J.Fisher, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.00 / 1.41
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 76.434, 76.434, 123.264, 90.00, 90.00, 120.00
R / Rfree (%) 16.6 / 18.3

Other elements in 4yl3:

The structure of Crystal Structures of Mpges-1 Inhibitor Complexes also contains other interesting chemical elements:

Bromine (Br) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structures of Mpges-1 Inhibitor Complexes (pdb code 4yl3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Crystal Structures of Mpges-1 Inhibitor Complexes, PDB code: 4yl3:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 1 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:24.5
occ:1.00
 F4 A:4U9201 0.0 24.5 1.0
C19 A:4U9201 1.3 20.9 1.0
C20 A:4U9201 2.4 19.9 1.0
C18 A:4U9201 2.4 19.5 1.0
C1 A:4U9201 2.8 17.0 1.0
O A:HOH305 2.9 39.5 1.0
N1 A:4U9201 3.1 19.9 1.0
C21 A:4U9201 3.6 20.6 1.0
C23 A:4U9201 3.6 20.3 1.0
N2 A:4U9201 3.7 19.5 1.0
C22 A:4U9201 4.1 19.6 1.0
C2 A:4U9201 4.2 21.2 1.0
C3 A:4U9201 4.5 19.9 1.0
OG A:SER127 4.6 27.2 0.5
SG2 A:GSH202 4.8 23.3 0.7

Fluorine binding site 2 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 2 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:35.1
occ:0.50
 F3 A:4U9201 0.0 35.1 0.5
F2 A:4U9201 1.3 31.2 0.5
F3 A:4U9201 1.3 26.2 0.5
C13 A:4U9201 1.4 30.9 0.5
C13 A:4U9201 1.4 28.7 0.5
F1 A:4U9201 2.2 31.0 0.5
F2 A:4U9201 2.2 35.1 0.5
C12 A:4U9201 2.4 30.5 1.0
F1 A:4U9201 2.6 28.2 0.5
C14 A:4U9201 3.1 27.7 1.0
C11 A:4U9201 3.4 27.8 0.7
CD1 A:LEU132 4.3 21.6 1.0
C15 A:4U9201 4.4 26.3 1.0
C10 A:4U9201 4.6 28.8 0.7
C9 A:4U9201 5.0 27.8 1.0

Fluorine binding site 3 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 3 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:26.2
occ:0.50
 F3 A:4U9201 0.0 26.2 0.5
F1 A:4U9201 1.1 31.0 0.5
F3 A:4U9201 1.3 35.1 0.5
C13 A:4U9201 1.3 30.9 0.5
C13 A:4U9201 1.4 28.7 0.5
F1 A:4U9201 2.2 28.2 0.5
F2 A:4U9201 2.2 31.2 0.5
C12 A:4U9201 2.4 30.5 1.0
F2 A:4U9201 2.5 35.1 0.5
C14 A:4U9201 2.8 27.7 1.0
CD1 A:LEU132 3.4 21.6 1.0
C11 A:4U9201 3.7 27.8 0.7
CD1 A:LEU135 4.0 28.7 1.0
C15 A:4U9201 4.2 26.3 1.0
CG A:LEU132 4.7 18.5 1.0
C10 A:4U9201 4.8 28.8 0.7
CB A:LEU132 5.0 17.5 1.0

Fluorine binding site 4 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 4 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:35.1
occ:0.50
 F2 A:4U9201 0.0 35.1 0.5
F2 A:4U9201 1.2 31.2 0.5
F1 A:4U9201 1.2 28.2 0.5
C13 A:4U9201 1.3 28.7 0.5
C13 A:4U9201 1.4 30.9 0.5
F3 A:4U9201 2.2 35.1 0.5
F1 A:4U9201 2.2 31.0 0.5
C12 A:4U9201 2.4 30.5 1.0
F3 A:4U9201 2.5 26.2 0.5
C11 A:4U9201 2.8 27.8 0.7
C14 A:4U9201 3.7 27.7 1.0
C10 A:4U9201 4.2 28.8 0.7
CD1 A:LEU135 4.7 28.7 1.0
C15 A:4U9201 4.8 26.3 1.0

Fluorine binding site 5 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 5 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.2
occ:0.50
 F2 A:4U9201 0.0 31.2 0.5
F2 A:4U9201 1.2 35.1 0.5
F3 A:4U9201 1.3 35.1 0.5
C13 A:4U9201 1.4 30.9 0.5
C13 A:4U9201 1.4 28.7 0.5
F1 A:4U9201 2.2 28.2 0.5
F3 A:4U9201 2.2 26.2 0.5
C12 A:4U9201 2.4 30.5 1.0
F1 A:4U9201 2.5 31.0 0.5
C11 A:4U9201 2.9 27.8 0.7
C14 A:4U9201 3.5 27.7 1.0
C10 A:4U9201 4.3 28.8 0.7
C15 A:4U9201 4.7 26.3 1.0
C9 A:4U9201 5.0 27.8 1.0

Fluorine binding site 6 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 6 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:31.0
occ:0.50
 F1 A:4U9201 0.0 31.0 0.5
F3 A:4U9201 1.1 26.2 0.5
F1 A:4U9201 1.3 28.2 0.5
C13 A:4U9201 1.4 28.7 0.5
C13 A:4U9201 1.4 30.9 0.5
F3 A:4U9201 2.2 35.1 0.5
F2 A:4U9201 2.2 35.1 0.5
C12 A:4U9201 2.4 30.5 1.0
F2 A:4U9201 2.5 31.2 0.5
C14 A:4U9201 2.9 27.7 1.0
CD1 A:LEU135 3.1 28.7 1.0
C11 A:4U9201 3.6 27.8 0.7
CD1 A:LEU132 4.0 21.6 1.0
C15 A:4U9201 4.3 26.3 1.0
CG A:LEU135 4.6 23.9 1.0
C10 A:4U9201 4.7 28.8 0.7

Fluorine binding site 7 out of 7 in 4yl3

Go back to Fluorine Binding Sites List in 4yl3
Fluorine binding site 7 out of 7 in the Crystal Structures of Mpges-1 Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structures of Mpges-1 Inhibitor Complexes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F201

b:28.2
occ:0.50
 F1 A:4U9201 0.0 28.2 0.5
F2 A:4U9201 1.2 35.1 0.5
F1 A:4U9201 1.3 31.0 0.5
C13 A:4U9201 1.4 28.7 0.5
C13 A:4U9201 1.4 30.9 0.5
F3 A:4U9201 2.2 26.2 0.5
F2 A:4U9201 2.2 31.2 0.5
C12 A:4U9201 2.4 30.5 1.0
F3 A:4U9201 2.6 35.1 0.5
C11 A:4U9201 3.0 27.8 0.7
C14 A:4U9201 3.4 27.7 1.0
CD1 A:LEU135 3.5 28.7 1.0
C10 A:4U9201 4.3 28.8 0.7
C15 A:4U9201 4.6 26.3 1.0
C9 A:4U9201 5.0 27.8 1.0
CG A:LEU135 5.0 23.9 1.0

Reference:

J.G.Luz, S.Antonysamy, S.L.Kuklish, B.Condon, M.R.Lee, D.Allison, X.P.Yu, S.Chandrasekhar, R.Backer, A.Zhang, M.Russell, S.S.Chang, A.Harvey, A.V.Sloan, M.J.Fisher. Crystal Structures of Mpges-1 Inhibitor Complexes Form A Basis For the Rational Design of Potent Analgesic and Anti-Inflammatory Therapeutics. J.Med.Chem. V. 58 4727 2015.
ISSN: ISSN 0022-2623
PubMed: 25961169
DOI: 10.1021/ACS.JMEDCHEM.5B00330
Page generated: Thu Aug 1 07:00:54 2024

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