Fluorine in PDB 6yuy: Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471

Enzymatic activity of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471

All present enzymatic activity of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471:
3.1.1.98;

Protein crystallography data

The structure of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471, PDB code: 6yuy was solved by J.Hillier, R.R.Ruza, E.Y.Jones, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.54 / 2.00
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 59.400, 73.080, 78.580, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 23.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 (pdb code 6yuy). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471, PDB code: 6yuy:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 6yuy

Go back to Fluorine Binding Sites List in 6yuy
Fluorine binding site 1 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:43.5
occ:0.48
 F A:PQH518 0.0 43.5 0.5
C2 A:PQH518 1.3 43.7 0.5
F2 A:PQH518 2.1 42.6 0.5
F1 A:PQH518 2.1 41.4 0.5
H2 A:PQH518 2.2 57.8 0.5
C1 A:PQH518 2.3 46.3 0.5
F1 A:PQH518 3.0 38.0 0.5
N A:PQH518 3.1 47.9 0.5
H1 A:PQH518 3.1 57.4 0.5
C A:PQH518 3.2 48.3 0.5
CD1 A:ILE291 3.3 39.7 1.0
C A:PQH518 3.4 47.6 0.5
CD2 A:PHE319 3.4 27.6 1.0
CG1 A:VAL187 3.7 24.6 1.0
H2 A:PQH518 3.8 56.9 0.5
CG2 A:THR236 3.8 26.4 1.0
CB A:PHE319 3.8 25.4 1.0
C1 A:PQH518 3.9 47.3 0.5
C2 A:PQH518 3.9 40.5 0.5
O A:PHE319 4.0 36.8 1.0
OG1 A:THR236 4.1 25.6 1.0
O A:PQH518 4.1 49.3 0.5
CG A:PHE319 4.1 27.3 1.0
CG2 A:VAL187 4.2 25.2 1.0
CG1 A:ILE291 4.2 42.6 1.0
CB A:THR236 4.2 29.0 1.0
C3 A:PQH518 4.3 49.8 0.5
C4 A:PQH518 4.4 49.9 0.5
C4 A:PQH518 4.4 49.9 0.5
CB A:VAL187 4.4 26.7 1.0
CE2 A:PHE319 4.5 32.9 1.0
F2 A:PQH518 4.6 38.6 0.5
C5 A:PQH518 4.6 50.0 0.5
C A:PHE319 4.8 36.8 1.0
CA A:PHE319 4.8 27.6 1.0
F A:PQH518 4.9 34.9 0.5
CD1 A:PHE268 5.0 39.3 1.0

Fluorine binding site 2 out of 6 in 6yuy

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Fluorine binding site 2 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:34.9
occ:0.52
 F A:PQH518 0.0 34.9 0.5
C2 A:PQH518 1.3 40.5 0.5
H2 A:PQH518 2.0 56.9 0.5
F2 A:PQH518 2.1 38.6 0.5
F1 A:PQH518 2.1 38.0 0.5
C1 A:PQH518 2.3 47.3 0.5
H1 A:PQH518 2.8 60.7 0.5
C A:PQH518 2.8 47.6 0.5
N A:PQH518 2.9 50.7 0.5
F1 A:PQH518 3.1 41.4 0.5
CG A:PHE268 3.2 32.0 1.0
CD2 A:PHE268 3.2 42.4 1.0
CB A:PHE268 3.3 27.6 1.0
CB A:PRO287 3.3 49.9 1.0
C A:PQH518 3.5 48.3 0.5
C1 A:PQH518 3.6 46.3 0.5
C4 A:PQH518 3.8 49.9 0.5
O A:PQH518 3.8 53.8 0.5
CD1 A:PHE268 3.8 39.3 1.0
C2 A:PQH518 3.9 43.7 0.5
CE2 A:PHE268 3.9 43.1 1.0
H2 A:PQH518 3.9 57.8 0.5
CE2 A:PHE320 4.0 31.1 1.0
C5 A:PQH518 4.1 52.9 0.5
C3 A:PQH518 4.1 52.1 0.5
CG A:PRO287 4.3 49.7 1.0
CA A:PRO287 4.3 55.2 1.0
CZ A:PHE320 4.3 34.6 1.0
C4 A:PQH518 4.4 49.9 0.5
CE1 A:PHE268 4.5 40.0 1.0
CZ A:PHE268 4.5 40.9 1.0
F2 A:PQH518 4.6 42.6 0.5
CG2 A:VAL346 4.7 30.6 1.0
N A:PQH518 4.7 47.9 0.5
CA A:PHE268 4.8 25.7 1.0
C3 A:PQH518 4.9 49.8 0.5
CD2 A:PHE320 4.9 30.0 1.0
F A:PQH518 4.9 43.5 0.5

Fluorine binding site 3 out of 6 in 6yuy

Go back to Fluorine Binding Sites List in 6yuy
Fluorine binding site 3 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:41.4
occ:0.48
 F1 A:PQH518 0.0 41.4 0.5
F1 A:PQH518 1.3 38.0 0.5
C2 A:PQH518 1.3 43.7 0.5
F A:PQH518 2.1 43.5 0.5
F2 A:PQH518 2.1 42.6 0.5
C1 A:PQH518 2.3 46.3 0.5
C2 A:PQH518 2.5 40.5 0.5
H2 A:PQH518 2.6 57.8 0.5
H2 A:PQH518 2.8 56.9 0.5
C A:PQH518 2.9 47.6 0.5
C1 A:PQH518 3.1 47.3 0.5
C A:PQH518 3.1 48.3 0.5
F A:PQH518 3.1 34.9 0.5
F2 A:PQH518 3.4 38.6 0.5
O A:PHE319 3.6 36.8 1.0
N A:PQH518 3.6 47.9 0.5
CD1 A:ILE291 3.8 39.7 1.0
CD1 A:PHE268 3.9 39.3 1.0
H1 A:PQH518 4.0 57.4 0.5
CE2 A:PHE320 4.1 31.1 1.0
CG A:PHE268 4.1 32.0 1.0
CB A:PHE268 4.1 27.6 1.0
CG1 A:ILE291 4.1 42.6 1.0
CZ A:PHE320 4.1 34.6 1.0
C4 A:PQH518 4.2 49.9 0.5
CB A:PHE319 4.2 25.4 1.0
N A:PQH518 4.4 50.7 0.5
C4 A:PQH518 4.5 49.9 0.5
C A:PHE319 4.5 36.8 1.0
O A:HOH639 4.5 26.2 1.0
CD2 A:PHE320 4.6 30.0 1.0
C3 A:PQH518 4.6 49.8 0.5
CE1 A:PHE268 4.6 40.0 1.0
OG1 A:THR236 4.6 25.6 1.0
CE1 A:PHE320 4.6 33.2 1.0
CG2 A:THR236 4.8 26.4 1.0
CD2 A:PHE319 4.9 27.6 1.0
O A:PQH518 5.0 49.3 0.5

Fluorine binding site 4 out of 6 in 6yuy

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Fluorine binding site 4 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:38.0
occ:0.52
 F1 A:PQH518 0.0 38.0 0.5
F1 A:PQH518 1.3 41.4 0.5
C2 A:PQH518 1.3 40.5 0.5
H2 A:PQH518 1.8 56.9 0.5
F A:PQH518 2.1 34.9 0.5
F2 A:PQH518 2.1 38.6 0.5
C2 A:PQH518 2.2 43.7 0.5
C1 A:PQH518 2.3 47.3 0.5
C A:PQH518 2.4 47.6 0.5
C1 A:PQH518 2.5 46.3 0.5
H2 A:PQH518 2.7 57.8 0.5
C A:PQH518 2.8 48.3 0.5
F A:PQH518 3.0 43.5 0.5
F2 A:PQH518 3.2 42.6 0.5
N A:PQH518 3.6 50.7 0.5
CD1 A:ILE291 3.7 39.7 1.0
C4 A:PQH518 3.8 49.9 0.5
CZ A:PHE320 3.9 34.6 1.0
N A:PQH518 3.9 47.9 0.5
CE2 A:PHE320 3.9 31.1 1.0
CG1 A:ILE291 4.0 42.6 1.0
H1 A:PQH518 4.0 60.7 0.5
CG A:PHE268 4.0 32.0 1.0
CD1 A:PHE268 4.1 39.3 1.0
CB A:PHE268 4.1 27.6 1.0
C4 A:PQH518 4.2 49.9 0.5
CB A:PRO287 4.2 49.9 1.0
C3 A:PQH518 4.5 49.8 0.5
H1 A:PQH518 4.5 57.4 0.5
C3 A:PQH518 4.5 52.1 0.5
O A:PQH518 4.6 53.8 0.5
CD2 A:PHE268 4.6 42.4 1.0
CE1 A:PHE320 4.7 33.2 1.0
C5 A:PQH518 4.7 52.9 0.5
CD2 A:PHE320 4.7 30.0 1.0
CE1 A:PHE268 4.7 40.0 1.0
O A:PHE319 4.7 36.8 1.0
CA A:PRO287 4.8 55.2 1.0

Fluorine binding site 5 out of 6 in 6yuy

Go back to Fluorine Binding Sites List in 6yuy
Fluorine binding site 5 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:42.6
occ:0.48
 F2 A:PQH518 0.0 42.6 0.5
C2 A:PQH518 1.3 43.7 0.5
F A:PQH518 2.1 43.5 0.5
F1 A:PQH518 2.1 41.4 0.5
C1 A:PQH518 2.3 46.3 0.5
OG1 A:THR236 2.5 25.6 1.0
H2 A:PQH518 2.6 57.8 0.5
H1 A:PQH518 2.8 57.4 0.5
N A:PQH518 2.9 47.9 0.5
CG2 A:THR236 3.0 26.4 1.0
CB A:THR236 3.2 29.0 1.0
O A:PHE319 3.2 36.8 1.0
F1 A:PQH518 3.2 38.0 0.5
CD1 A:PHE268 3.3 39.3 1.0
C A:PQH518 3.4 48.3 0.5
C A:PQH518 3.5 47.6 0.5
O A:HOH639 3.6 26.2 1.0
CE1 A:PHE268 3.7 40.0 1.0
O A:PQH518 3.9 49.3 0.5
H2 A:PQH518 4.0 56.9 0.5
C1 A:PQH518 4.0 47.3 0.5
C3 A:PQH518 4.1 49.8 0.5
C2 A:PQH518 4.1 40.5 0.5
CG A:PHE268 4.2 32.0 1.0
O A:GLY266 4.3 25.6 1.0
C A:PHE319 4.4 36.8 1.0
C4 A:PQH518 4.4 49.9 0.5
C4 A:PQH518 4.4 49.9 0.5
CB A:PHE268 4.5 27.6 1.0
CB A:PHE319 4.5 25.4 1.0
CG1 A:VAL187 4.6 24.6 1.0
CA A:THR236 4.6 26.1 1.0
C5 A:PQH518 4.6 50.0 0.5
F A:PQH518 4.6 34.9 0.5
CD2 A:PHE319 4.9 27.6 1.0
CZ A:PHE268 4.9 40.9 1.0
CA A:PHE319 4.9 27.6 1.0

Fluorine binding site 6 out of 6 in 6yuy

Go back to Fluorine Binding Sites List in 6yuy
Fluorine binding site 6 out of 6 in the Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of the Wnt Deacylase Notum in Complex with A Pyrrole-3- Carboxylic Acid Fragment 471 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F518

b:38.6
occ:0.52
 F2 A:PQH518 0.0 38.6 0.5
C2 A:PQH518 1.3 40.5 0.5
H2 A:PQH518 1.8 56.9 0.5
F A:PQH518 2.1 34.9 0.5
F1 A:PQH518 2.1 38.0 0.5
C1 A:PQH518 2.3 47.3 0.5
C A:PQH518 2.8 47.6 0.5
N A:PQH518 3.0 50.7 0.5
H1 A:PQH518 3.0 60.7 0.5
CB A:PRO287 3.1 49.9 1.0
CA A:PRO287 3.3 55.2 1.0
F1 A:PQH518 3.4 41.4 0.5
C A:PQH518 3.4 48.3 0.5
O A:PQH518 3.5 53.8 0.5
OH A:TYR129 3.7 67.7 1.0
C1 A:PQH518 3.7 46.3 0.5
H2 A:PQH518 3.8 57.8 0.5
C4 A:PQH518 3.9 49.9 0.5
O A:PRO287 4.0 61.5 1.0
CD1 A:ILE291 4.0 39.7 1.0
C2 A:PQH518 4.1 43.7 0.5
C5 A:PQH518 4.1 52.9 0.5
C A:PRO287 4.1 55.4 1.0
C3 A:PQH518 4.2 52.1 0.5
CG1 A:ILE291 4.2 42.6 1.0
C4 A:PQH518 4.4 49.9 0.5
N A:PRO287 4.4 55.6 1.0
CG A:PRO287 4.5 49.7 1.0
CE2 A:TYR129 4.5 38.4 1.0
CZ A:PHE320 4.5 34.6 1.0
CZ A:TYR129 4.5 45.7 1.0
CB A:ALA290 4.6 52.2 1.0
F A:PQH518 4.6 43.5 0.5
CE2 A:PHE320 4.8 31.1 1.0
O A:HOH602 4.9 54.1 1.0
CD A:PRO287 4.9 52.1 1.0
N A:PQH518 4.9 47.9 0.5

Reference:

W.Mahy, M.Patel, D.Steadman, H.Woodward, B.N.Atkinson, F.Svensson, N.J.Willis, A.Flint, D.Papatheodorou, Y.Zhao, L.Vecchia, R.R.Ruza, S.Frew, A.Monaghan, A.Costa, M.Bictash, M.Walter, E.Y.Jones, P.V.Fish. Screening of A Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1- Phenylpyrrolidines As Inhibitors of Notum Carboxylesterase Activity. To Be Published.
Page generated: Sun Dec 13 13:42:55 2020

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