Atomistry » Fluorine » PDB 3jx3-3kql » 3k22
Atomistry »
  Fluorine »
    PDB 3jx3-3kql »
      3k22 »

Fluorine in PDB 3k22: Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide

Protein crystallography data

The structure of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide, PDB code: 3k22 was solved by K.B.Biggadike, I.M.Mclay, K.P.Madauss, S.P.Williams, R.K.Bledsoe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.85 / 2.10
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 127.597, 127.597, 78.230, 90.00, 90.00, 120.00
R / Rfree (%) 21.1 / 25.5

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide (pdb code 3k22). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide, PDB code: 3k22:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 1 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:43.6
occ:1.00
F1 A:JZS1 0.0 43.6 1.0
C15 A:JZS1 1.3 44.0 1.0
F2 A:JZS1 2.2 43.4 1.0
F3 A:JZS1 2.2 44.9 1.0
C14 A:JZS1 2.3 43.4 1.0
O2 A:JZS1 2.7 42.8 1.0
N4 A:JZS1 2.8 41.5 1.0
C13 A:JZS1 2.8 42.2 1.0
O A:LEU563 3.2 54.3 1.0
CA A:GLY567 3.6 51.6 1.0
C16 A:JZS1 3.6 43.2 1.0
C12 A:JZS1 3.7 41.5 1.0
CD1 A:LEU753 3.7 66.3 1.0
CA A:ASN564 3.8 53.9 1.0
F4 A:JZS1 3.9 43.1 1.0
O A:ASN564 4.0 53.5 1.0
C A:LEU563 4.0 54.5 1.0
F6 A:JZS1 4.2 43.4 1.0
N A:GLY567 4.2 51.6 1.0
N A:ASN564 4.3 54.2 1.0
C A:ASN564 4.3 53.6 1.0
OD1 A:ASN564 4.3 53.8 1.0
C A:GLY567 4.4 51.7 1.0
C11 A:JZS1 4.4 41.4 1.0
C17 A:JZS1 4.5 41.2 1.0
C10 A:JZS1 4.6 41.2 1.0
F5 A:JZS1 4.6 43.2 1.0
CZ3 A:TRP600 4.7 45.4 1.0
SD A:MET604 4.7 46.3 1.0
N A:GLY568 4.8 51.8 1.0
CB A:ASN564 4.9 53.8 1.0
O A:GLY567 5.0 51.6 1.0

Fluorine binding site 2 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 2 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:43.4
occ:1.00
F2 A:JZS1 0.0 43.4 1.0
C15 A:JZS1 1.3 44.0 1.0
F3 A:JZS1 2.2 44.9 1.0
F1 A:JZS1 2.2 43.6 1.0
F4 A:JZS1 2.3 43.1 1.0
C14 A:JZS1 2.4 43.4 1.0
O2 A:JZS1 2.8 42.8 1.0
C16 A:JZS1 2.8 43.2 1.0
OD1 A:ASN564 3.0 53.8 1.0
CE2 A:PHE749 3.4 69.5 1.0
F6 A:JZS1 3.6 43.4 1.0
C13 A:JZS1 3.7 42.2 1.0
CA A:ASN564 3.7 53.9 1.0
CG A:ASN564 3.7 53.6 1.0
CD1 A:LEU753 3.9 66.3 1.0
F5 A:JZS1 3.9 43.2 1.0
CD2 A:PHE749 3.9 69.7 1.0
CB A:ASN564 4.1 53.8 1.0
N4 A:JZS1 4.2 41.5 1.0
SG A:CYS736 4.3 58.4 1.0
N A:ASN564 4.4 54.2 1.0
O A:ASN564 4.4 53.5 1.0
O A:LEU563 4.5 54.3 1.0
CZ A:PHE749 4.5 69.6 1.0
C A:ASN564 4.6 53.6 1.0
ND2 A:ASN564 4.6 53.5 1.0
C A:LEU563 4.8 54.5 1.0

Fluorine binding site 3 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 3 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:44.9
occ:1.00
F3 A:JZS1 0.0 44.9 1.0
C15 A:JZS1 1.3 44.0 1.0
F2 A:JZS1 2.2 43.4 1.0
F1 A:JZS1 2.2 43.6 1.0
C14 A:JZS1 2.3 43.4 1.0
F6 A:JZS1 2.8 43.4 1.0
C16 A:JZS1 2.8 43.2 1.0
C13 A:JZS1 2.9 42.2 1.0
F4 A:JZS1 3.0 43.1 1.0
O2 A:JZS1 3.5 42.8 1.0
CZ3 A:TRP600 3.5 45.4 1.0
CE A:MET601 3.6 46.5 1.0
N4 A:JZS1 3.7 41.5 1.0
CH2 A:TRP600 3.7 45.0 1.0
SG A:CYS736 4.0 58.4 1.0
F5 A:JZS1 4.1 43.2 1.0
CD1 A:LEU753 4.3 66.3 1.0
C12 A:JZS1 4.4 41.5 1.0
C17 A:JZS1 4.6 41.2 1.0
CB A:CYS736 4.7 58.0 1.0
SD A:MET601 4.7 47.7 1.0
CE3 A:TRP600 4.8 45.1 1.0
OD1 A:ASN564 4.9 53.8 1.0

Fluorine binding site 4 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 4 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:43.1
occ:1.00
F4 A:JZS1 0.0 43.1 1.0
C16 A:JZS1 1.3 43.2 1.0
F5 A:JZS1 2.2 43.2 1.0
F6 A:JZS1 2.2 43.4 1.0
F2 A:JZS1 2.3 43.4 1.0
C14 A:JZS1 2.3 43.4 1.0
C15 A:JZS1 2.6 44.0 1.0
O2 A:JZS1 2.9 42.8 1.0
OD1 A:ASN564 3.0 53.8 1.0
F3 A:JZS1 3.0 44.9 1.0
CE2 A:PHE749 3.6 69.5 1.0
C13 A:JZS1 3.6 42.2 1.0
SG A:CYS736 3.8 58.4 1.0
F1 A:JZS1 3.9 43.6 1.0
CG A:ASN564 4.0 53.6 1.0
CZ A:PHE749 4.0 69.6 1.0
CB A:CYS736 4.1 58.0 1.0
CA A:CYS736 4.4 58.0 1.0
ND2 A:ASN564 4.6 53.5 1.0
N4 A:JZS1 4.7 41.5 1.0
CD2 A:PHE749 4.7 69.7 1.0
CE2 A:TYR735 4.8 57.4 1.0
CA A:ASN564 5.0 53.9 1.0

Fluorine binding site 5 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 5 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:43.2
occ:1.00
F5 A:JZS1 0.0 43.2 1.0
C16 A:JZS1 1.3 43.2 1.0
F4 A:JZS1 2.2 43.1 1.0
F6 A:JZS1 2.2 43.4 1.0
C14 A:JZS1 2.3 43.4 1.0
O2 A:JZS1 2.6 42.8 1.0
C13 A:JZS1 3.0 42.2 1.0
C15 A:JZS1 3.6 44.0 1.0
OD1 A:ASN564 3.6 53.8 1.0
CE2 A:TYR735 3.7 57.4 1.0
F2 A:JZS1 3.9 43.4 1.0
N4 A:JZS1 4.1 41.5 1.0
F3 A:JZS1 4.1 44.9 1.0
C6' A:JZR1731 4.1 69.8 1.0
C5' A:JZR1731 4.3 70.1 1.0
CD2 A:TYR735 4.3 57.0 1.0
F1 A:JZS1 4.6 43.6 1.0
CG A:ASN564 4.8 53.6 1.0
CZ A:TYR735 4.8 57.5 1.0
OH A:TYR735 5.0 57.5 1.0

Fluorine binding site 6 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 6 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1

b:43.4
occ:1.00
F6 A:JZS1 0.0 43.4 1.0
C16 A:JZS1 1.3 43.2 1.0
F4 A:JZS1 2.2 43.1 1.0
F5 A:JZS1 2.2 43.2 1.0
C14 A:JZS1 2.3 43.4 1.0
C13 A:JZS1 2.7 42.2 1.0
F3 A:JZS1 2.8 44.9 1.0
C15 A:JZS1 3.0 44.0 1.0
O2 A:JZS1 3.5 42.8 1.0
F2 A:JZS1 3.6 43.4 1.0
CB A:CYS736 3.8 58.0 1.0
CE A:MET601 3.9 46.5 1.0
SG A:CYS736 4.1 58.4 1.0
N4 A:JZS1 4.1 41.5 1.0
F1 A:JZS1 4.2 43.6 1.0
CA A:CYS736 4.3 58.0 1.0
CD2 A:TYR735 4.4 57.0 1.0
CE2 A:TYR735 4.5 57.4 1.0
O A:LEU732 4.7 55.0 1.0
C17 A:JZS1 4.8 41.2 1.0
OD1 A:ASN564 4.8 53.8 1.0
N A:CYS736 4.8 57.8 1.0
C12 A:JZS1 4.9 41.5 1.0

Fluorine binding site 7 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 7 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:44.0
occ:1.00
F1 B:JZS1 0.0 44.0 1.0
C15 B:JZS1 1.3 43.4 1.0
F2 B:JZS1 2.2 43.2 1.0
F3 B:JZS1 2.2 42.6 1.0
C14 B:JZS1 2.3 43.9 1.0
N4 B:JZS1 2.7 40.4 1.0
O2 B:JZS1 2.8 44.3 1.0
C13 B:JZS1 2.8 41.5 1.0
O B:LEU563 3.1 56.4 1.0
CA B:GLY567 3.5 51.6 1.0
C16 B:JZS1 3.6 45.2 1.0
C12 B:JZS1 3.6 40.0 1.0
CD1 B:LEU753 3.7 66.3 1.0
F6 B:JZS1 4.0 47.3 1.0
CA B:ASN564 4.0 55.4 1.0
C B:LEU563 4.0 56.3 1.0
F4 B:JZS1 4.1 45.6 1.0
N B:GLY567 4.1 51.5 1.0
O B:ASN564 4.2 54.9 1.0
C11 B:JZS1 4.3 40.0 1.0
N B:ASN564 4.3 55.8 1.0
C B:GLY567 4.5 51.8 1.0
C B:ASN564 4.5 54.9 1.0
OD1 B:ASN564 4.5 54.7 1.0
C10 B:JZS1 4.5 40.2 1.0
C17 B:JZS1 4.5 40.0 1.0
CZ3 B:TRP600 4.6 44.9 1.0
F5 B:JZS1 4.7 46.4 1.0
SD B:MET604 4.8 46.0 1.0
N B:GLY568 4.9 52.0 1.0

Fluorine binding site 8 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 8 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:43.2
occ:1.00
F2 B:JZS1 0.0 43.2 1.0
C15 B:JZS1 1.3 43.4 1.0
F3 B:JZS1 2.1 42.6 1.0
F1 B:JZS1 2.2 44.0 1.0
C14 B:JZS1 2.3 43.9 1.0
F4 B:JZS1 2.5 45.6 1.0
O2 B:JZS1 2.7 44.3 1.0
C16 B:JZS1 2.8 45.2 1.0
OD1 B:ASN564 3.1 54.7 1.0
F6 B:JZS1 3.1 47.3 1.0
C13 B:JZS1 3.7 41.5 1.0
CE2 B:PHE749 3.7 70.1 1.0
CA B:ASN564 3.7 55.4 1.0
CD1 B:LEU753 3.7 66.3 1.0
CG B:ASN564 3.7 55.5 1.0
CD2 B:PHE749 3.9 70.0 1.0
F5 B:JZS1 4.0 46.4 1.0
CB B:ASN564 4.1 55.3 1.0
N4 B:JZS1 4.2 40.4 1.0
O B:LEU563 4.3 56.4 1.0
N B:ASN564 4.4 55.8 1.0
O B:ASN564 4.5 54.9 1.0
SG B:CYS736 4.5 59.9 1.0
ND2 B:ASN564 4.5 56.3 1.0
C B:ASN564 4.6 54.9 1.0
C B:LEU563 4.7 56.3 1.0
CZ B:PHE749 4.8 70.3 1.0

Fluorine binding site 9 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 9 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:42.6
occ:1.00
F3 B:JZS1 0.0 42.6 1.0
C15 B:JZS1 1.3 43.4 1.0
F2 B:JZS1 2.1 43.2 1.0
F1 B:JZS1 2.2 44.0 1.0
C14 B:JZS1 2.3 43.9 1.0
F6 B:JZS1 2.4 47.3 1.0
C16 B:JZS1 2.8 45.2 1.0
C13 B:JZS1 2.9 41.5 1.0
F4 B:JZS1 3.3 45.6 1.0
CZ3 B:TRP600 3.4 44.9 1.0
O2 B:JZS1 3.5 44.3 1.0
CH2 B:TRP600 3.6 44.8 1.0
CE B:MET601 3.7 42.7 1.0
N4 B:JZS1 3.7 40.4 1.0
F5 B:JZS1 4.0 46.4 1.0
SG B:CYS736 4.1 59.9 1.0
CD1 B:LEU753 4.1 66.3 1.0
C12 B:JZS1 4.5 40.0 1.0
CE3 B:TRP600 4.7 44.9 1.0
C17 B:JZS1 4.8 40.0 1.0
SD B:MET601 4.8 44.1 1.0
CB B:CYS736 4.8 59.6 1.0
CZ2 B:TRP600 4.9 44.7 1.0

Fluorine binding site 10 out of 12 in 3k22

Go back to Fluorine Binding Sites List in 3k22
Fluorine binding site 10 out of 12 in the Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Glucocorticoid Receptor with Bound Alaninamide 10 with TIF2 Peptide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1

b:45.6
occ:1.00
F4 B:JZS1 0.0 45.6 1.0
C16 B:JZS1 1.3 45.2 1.0
F6 B:JZS1 2.1 47.3 1.0
F5 B:JZS1 2.2 46.4 1.0
C14 B:JZS1 2.4 43.9 1.0
F2 B:JZS1 2.5 43.2 1.0
O2 B:JZS1 2.7 44.3 1.0
C15 B:JZS1 2.9 43.4 1.0
OD1 B:ASN564 2.9 54.7 1.0
F3 B:JZS1 3.3 42.6 1.0
C13 B:JZS1 3.7 41.5 1.0
CE2 B:PHE749 3.7 70.1 1.0
CG B:ASN564 3.9 55.5 1.0
F1 B:JZS1 4.1 44.0 1.0
CZ B:PHE749 4.2 70.3 1.0
SG B:CYS736 4.3 59.9 1.0
ND2 B:ASN564 4.5 56.3 1.0
CB B:CYS736 4.6 59.6 1.0
CE2 B:TYR735 4.6 58.4 1.0
CD2 B:PHE749 4.7 70.0 1.0
CA B:CYS736 4.7 59.6 1.0
N4 B:JZS1 4.7 40.4 1.0
CD2 B:TYR735 5.0 58.1 1.0
CA B:ASN564 5.0 55.4 1.0

Reference:

K.Biggadike, R.K.Bledsoe, D.M.Coe, T.W.Cooper, D.House, M.A.Iannone, S.J.Macdonald, K.P.Madauss, I.M.Mclay, T.J.Shipley, S.J.Taylor, T.B.Tran, I.J.Uings, V.Weller, S.P.Williams. Design and X-Ray Crystal Structures of High-Potency Nonsteroidal Glucocorticoid Agonists Exploiting A Novel Binding Site on the Receptor. Proc.Natl.Acad.Sci.Usa V. 106 18114 2009.
ISSN: ISSN 0027-8424
PubMed: 19822747
DOI: 10.1073/PNAS.0909125106
Page generated: Sun Dec 13 11:49:03 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy