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Fluorine in PDB 6h1h: Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)

Enzymatic activity of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)

All present enzymatic activity of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720):
1.13.11.24;

Protein crystallography data

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h was solved by S.Ali, Y.V.Le Bihan, R.L.M.Van Montfort, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.00 / 1.54
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.300, 67.408, 107.681, 90.00, 90.00, 90.00
R / Rfree (%) 15.9 / 18.3

Other elements in 6h1h:

The structure of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) also contains other interesting chemical elements:

Iron (Fe) 1 atom
Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) (pdb code 6h1h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720), PDB code: 6h1h:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 6h1h

Go back to Fluorine Binding Sites List in 6h1h
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:36.2
occ:0.64
 F1 A:FJE302 0.0 36.2 0.6
F A:FJE302 0.1 20.4 0.1
C6 A:FJE302 1.3 33.0 0.6
C8 A:FJE302 1.4 20.1 0.1
C5 A:FJE302 2.3 34.5 0.6
C7 A:FJE302 2.3 25.7 0.6
C7 A:FJE302 2.4 18.6 0.1
C3 A:FJE302 2.4 19.9 0.1
N A:FJE302 2.8 18.8 0.1
C9 A:FJE302 2.8 19.1 0.6
C9 A:FJE302 2.9 17.6 0.1
C10 A:FJE302 3.1 17.3 0.1
C10 A:FJE302 3.1 16.5 0.6
O A:HOH401 3.1 61.8 1.0
C11 A:FJE302 3.2 17.7 0.1
C11 A:FJE302 3.2 17.3 0.6
C8 A:FJE302 3.6 29.6 0.6
C4 A:FJE302 3.6 35.3 0.6
C6 A:FJE302 3.6 19.8 0.1
CD1 A:PHE53 3.6 20.0 1.0
C4 A:FJE302 3.6 20.7 0.1
N A:GLY19 3.7 21.2 1.0
OE1 A:GLU18 3.7 44.9 1.0
O2 A:FJE302 3.7 17.5 0.6
O2 A:FJE302 3.7 17.5 0.1
CE1 A:PHE53 3.8 20.5 1.0
CB A:GLU18 4.0 22.6 1.0
C3 A:FJE302 4.1 34.7 0.6
C5 A:FJE302 4.1 20.9 0.1
CA A:GLY19 4.2 21.5 1.0
C16 A:FJE302 4.2 16.8 0.1
C16 A:FJE302 4.2 14.6 0.6
N1 A:FJE302 4.2 17.5 0.1
N1 A:FJE302 4.2 15.6 0.6
O A:HOH410 4.4 47.4 1.0
C A:GLU18 4.5 25.4 1.0
CD A:GLU18 4.6 53.8 1.0
CG A:GLU18 4.6 33.0 1.0
CA A:GLU18 4.6 22.1 1.0
F A:FJE302 4.7 27.4 0.6
F1 A:FJE302 4.7 19.5 0.1
C12 A:FJE302 4.7 17.4 0.1
C12 A:FJE302 4.8 16.0 0.6
CG A:PHE53 4.8 17.1 1.0
O A:HOH645 4.9 42.9 1.0

Fluorine binding site 2 out of 4 in 6h1h

Go back to Fluorine Binding Sites List in 6h1h
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.5
occ:0.15
 F1 A:FJE302 0.0 19.5 0.1
F A:FJE302 0.0 27.4 0.6
C6 A:FJE302 1.4 19.8 0.1
C8 A:FJE302 1.4 29.6 0.6
C5 A:FJE302 2.3 20.9 0.1
C7 A:FJE302 2.3 18.6 0.1
C3 A:FJE302 2.4 34.7 0.6
C7 A:FJE302 2.4 25.7 0.6
N A:FJE302 2.7 36.9 0.6
C9 A:FJE302 2.8 17.6 0.1
C9 A:FJE302 2.8 19.1 0.6
O2 A:FJE302 2.9 17.5 0.6
O2 A:FJE302 3.0 17.5 0.1
CZ2 A:TRP117 3.4 17.5 1.0
CH2 A:TRP117 3.4 18.9 1.0
C8 A:FJE302 3.6 20.1 0.1
CE1 A:HIS58 3.6 16.6 1.0
C4 A:FJE302 3.6 20.7 0.1
C6 A:FJE302 3.6 33.0 0.6
C4 A:FJE302 3.6 35.3 0.6
O A:HOH505 3.7 16.5 1.0
CD2 A:HIS56 3.8 15.4 1.0
C10 A:FJE302 3.9 17.3 0.1
C10 A:FJE302 3.9 16.5 0.6
C3 A:FJE302 4.1 19.9 0.1
C5 A:FJE302 4.1 34.5 0.6
NE2 A:HIS56 4.3 14.6 1.0
ND1 A:HIS58 4.3 17.1 1.0
CG A:HIS56 4.4 15.5 1.0
NE2 A:HIS58 4.4 15.9 1.0
CB A:PRO255 4.4 26.5 1.0
C11 A:FJE302 4.5 17.7 0.1
C11 A:FJE302 4.5 17.3 0.6
O2 A:EDO307 4.6 67.4 1.0
CE2 A:TRP117 4.7 17.3 1.0
F A:FJE302 4.7 20.4 0.1
CZ3 A:TRP117 4.7 18.7 1.0
F1 A:FJE302 4.7 36.2 0.6
CB A:HIS56 4.9 14.1 1.0
FE A:FE301 5.0 15.2 1.0
O A:PRO57 5.0 15.5 1.0

Fluorine binding site 3 out of 4 in 6h1h

Go back to Fluorine Binding Sites List in 6h1h
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:27.4
occ:0.64
 F A:FJE302 0.0 27.4 0.6
F1 A:FJE302 0.0 19.5 0.1
C6 A:FJE302 1.3 19.8 0.1
C8 A:FJE302 1.3 29.6 0.6
C5 A:FJE302 2.3 20.9 0.1
C7 A:FJE302 2.3 18.6 0.1
C3 A:FJE302 2.3 34.7 0.6
C7 A:FJE302 2.4 25.7 0.6
N A:FJE302 2.7 36.9 0.6
C9 A:FJE302 2.8 17.6 0.1
C9 A:FJE302 2.8 19.1 0.6
O2 A:FJE302 2.9 17.5 0.6
O2 A:FJE302 2.9 17.5 0.1
CZ2 A:TRP117 3.4 17.5 1.0
CH2 A:TRP117 3.4 18.9 1.0
C8 A:FJE302 3.6 20.1 0.1
C4 A:FJE302 3.6 20.7 0.1
C6 A:FJE302 3.6 33.0 0.6
C4 A:FJE302 3.6 35.3 0.6
CE1 A:HIS58 3.6 16.6 1.0
O A:HOH505 3.7 16.5 1.0
CD2 A:HIS56 3.8 15.4 1.0
C10 A:FJE302 3.9 17.3 0.1
C10 A:FJE302 3.9 16.5 0.6
C3 A:FJE302 4.1 19.9 0.1
C5 A:FJE302 4.1 34.5 0.6
NE2 A:HIS56 4.3 14.6 1.0
ND1 A:HIS58 4.4 17.1 1.0
CG A:HIS56 4.4 15.5 1.0
CB A:PRO255 4.4 26.5 1.0
NE2 A:HIS58 4.4 15.9 1.0
C11 A:FJE302 4.5 17.7 0.1
C11 A:FJE302 4.5 17.3 0.6
O2 A:EDO307 4.6 67.4 1.0
F A:FJE302 4.7 20.4 0.1
F1 A:FJE302 4.7 36.2 0.6
CE2 A:TRP117 4.7 17.3 1.0
CZ3 A:TRP117 4.7 18.7 1.0
CB A:HIS56 4.9 14.1 1.0
FE A:FE301 5.0 15.2 1.0
O A:PRO57 5.0 15.5 1.0

Fluorine binding site 4 out of 4 in 6h1h

Go back to Fluorine Binding Sites List in 6h1h
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Pirin in Complex with Compound 7 (PLX4720) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.4
occ:0.15
 F A:FJE302 0.0 20.4 0.1
F1 A:FJE302 0.1 36.2 0.6
C6 A:FJE302 1.3 33.0 0.6
C8 A:FJE302 1.3 20.1 0.1
C5 A:FJE302 2.3 34.5 0.6
C7 A:FJE302 2.3 25.7 0.6
C3 A:FJE302 2.3 19.9 0.1
C7 A:FJE302 2.4 18.6 0.1
N A:FJE302 2.7 18.8 0.1
C9 A:FJE302 2.9 19.1 0.6
C9 A:FJE302 2.9 17.6 0.1
O A:HOH401 3.1 61.8 1.0
C10 A:FJE302 3.1 17.3 0.1
C10 A:FJE302 3.1 16.5 0.6
C11 A:FJE302 3.2 17.7 0.1
C11 A:FJE302 3.2 17.3 0.6
C4 A:FJE302 3.6 35.3 0.6
C8 A:FJE302 3.6 29.6 0.6
C6 A:FJE302 3.6 19.8 0.1
C4 A:FJE302 3.6 20.7 0.1
OE1 A:GLU18 3.6 44.9 1.0
CD1 A:PHE53 3.7 20.0 1.0
N A:GLY19 3.7 21.2 1.0
O2 A:FJE302 3.7 17.5 0.6
O2 A:FJE302 3.8 17.5 0.1
CE1 A:PHE53 3.8 20.5 1.0
CB A:GLU18 4.0 22.6 1.0
C3 A:FJE302 4.0 34.7 0.6
C5 A:FJE302 4.1 20.9 0.1
CA A:GLY19 4.2 21.5 1.0
C16 A:FJE302 4.2 16.8 0.1
C16 A:FJE302 4.2 14.6 0.6
N1 A:FJE302 4.2 17.5 0.1
N1 A:FJE302 4.2 15.6 0.6
O A:HOH410 4.4 47.4 1.0
C A:GLU18 4.5 25.4 1.0
CD A:GLU18 4.6 53.8 1.0
CG A:GLU18 4.6 33.0 1.0
CA A:GLU18 4.6 22.1 1.0
F A:FJE302 4.7 27.4 0.6
F1 A:FJE302 4.7 19.5 0.1
C12 A:FJE302 4.8 17.4 0.1
C12 A:FJE302 4.8 16.0 0.6
CG A:PHE53 4.9 17.1 1.0
O A:HOH645 4.9 42.9 1.0

Reference:

J.Meyers, N.E.A.Chessum, S.Ali, N.Y.Mok, B.Wilding, A.E.Pasqua, M.Rowlands, M.J.Tucker, L.E.Evans, C.S.Rye, L.O'fee, Y.V.Le Bihan, R.Burke, M.Carter, P.Workman, J.Blagg, N.Brown, R.L.M.Van Montfort, K.Jones, M.D.Cheeseman. Privileged Structures and Polypharmacology Within and Between Protein Families. Acs Med Chem Lett V. 9 1199 2018.
ISSN: ISSN 1948-5875
PubMed: 30613326
DOI: 10.1021/ACSMEDCHEMLETT.8B00364
Page generated: Thu Aug 1 20:51:29 2024

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