Fluorine in PDB 7prw: The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP

Protein crystallography data

The structure of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP, PDB code: 7prw was solved by S.Postel, K.Edman, L.Wissler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.39 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 80.21, 122.724, 130.449, 90, 90, 90
R / Rfree (%) 20.2 / 26.3

Other elements in 7prw:

The structure of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP (pdb code 7prw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP, PDB code: 7prw:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 7prw

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Fluorine binding site 1 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:62.6
occ:1.00
F43 A:82H804 0.0 62.6 1.0
C32 A:82H804 1.4 62.4 1.0
F44 A:82H804 2.2 62.7 1.0
C29 A:82H804 2.3 62.6 1.0
C21 A:82H804 2.4 61.5 1.0
N36 A:82H804 2.7 60.0 1.0
OD1 A:ASN564 3.3 76.4 1.0
ND2 A:ASN564 3.3 76.3 1.0
O38 A:82H804 3.5 61.8 1.0
CG A:MET560 3.7 78.0 1.0
CG A:ASN564 3.7 75.6 1.0
CZ A:PHE749 3.9 117.8 1.0
C3 A:82H804 3.9 57.2 1.0
C6 A:82H804 4.0 57.2 1.0
C31 A:82H804 4.1 58.4 1.0
CE2 A:PHE749 4.1 118.0 1.0
CG2 A:THR739 4.2 106.3 1.0
CG2 A:ILE747 4.2 120.4 1.0
CB A:MET560 4.2 77.0 1.0
SD A:MET560 4.3 81.0 1.0
C14 A:82H804 4.3 57.1 1.0
O A:MET560 4.6 76.9 1.0
C17 A:82H804 4.7 57.1 1.0
CE1 A:PHE749 4.7 118.0 1.0
C30 A:82H804 4.8 57.2 1.0
CB A:THR739 4.9 106.1 1.0
C10 A:82H804 4.9 57.1 1.0
CA A:MET560 5.0 76.9 1.0

Fluorine binding site 2 out of 4 in 7prw

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Fluorine binding site 2 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F804

b:62.7
occ:1.00
F44 A:82H804 0.0 62.7 1.0
C32 A:82H804 1.4 62.4 1.0
F43 A:82H804 2.2 62.6 1.0
C29 A:82H804 2.3 62.6 1.0
C21 A:82H804 2.4 61.5 1.0
O38 A:82H804 2.9 61.8 1.0
CB A:THR739 3.4 106.1 1.0
N36 A:82H804 3.4 60.0 1.0
CG2 A:THR739 3.5 106.3 1.0
CA A:CYS736 3.6 92.8 1.0
OG1 A:THR739 3.6 106.9 1.0
CE2 A:TYR735 3.8 96.7 1.0
CD2 A:TYR735 4.0 95.5 1.0
CB A:CYS736 4.1 92.8 1.0
CZ A:PHE749 4.1 117.8 1.0
O A:TYR735 4.1 91.9 1.0
O A:CYS736 4.2 94.8 1.0
N A:CYS736 4.2 91.9 1.0
SG A:CYS736 4.3 94.3 1.0
C A:CYS736 4.4 94.5 1.0
C A:TYR735 4.5 91.8 1.0
CE2 A:PHE749 4.6 118.0 1.0
CZ A:TYR735 4.6 97.9 1.0
NE2 A:GLN642 4.7 70.4 1.0
C31 A:82H804 4.8 58.4 1.0
CA A:THR739 4.9 105.3 1.0
CG A:TYR735 4.9 94.2 1.0
SD A:MET560 4.9 81.0 1.0

Fluorine binding site 3 out of 4 in 7prw

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Fluorine binding site 3 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F806

b:80.6
occ:1.00
F43 B:82H806 0.0 80.6 1.0
C32 B:82H806 1.4 80.3 1.0
F44 B:82H806 2.2 80.9 1.0
C29 B:82H806 2.4 80.0 1.0
C21 B:82H806 2.4 79.7 1.0
N36 B:82H806 2.7 78.5 1.0
CZ B:PHE749 3.4 109.7 1.0
OD1 B:ASN564 3.4 87.1 1.0
O38 B:82H806 3.5 80.3 1.0
ND2 B:ASN564 3.5 88.4 1.0
CE2 B:PHE749 3.6 109.8 1.0
CG B:ASN564 3.9 87.5 1.0
CG2 B:THR739 4.1 112.7 1.0
C31 B:82H806 4.2 77.3 1.0
C3 B:82H806 4.3 77.0 1.0
CE1 B:PHE749 4.4 109.6 1.0
CB B:THR739 4.4 112.4 1.0
C6 B:82H806 4.6 77.3 1.0
SG B:CYS736 4.7 96.5 1.0
CB B:MET560 4.7 100.1 1.0
CG2 B:ILE747 4.7 119.4 1.0
CD2 B:PHE749 4.7 109.1 1.0
C14 B:82H806 4.7 76.8 1.0
OG1 B:THR739 4.8 113.3 1.0
CA B:CYS736 4.9 96.8 1.0
CG B:MET560 4.9 100.8 1.0
C28 B:82H806 4.9 77.2 1.0
SD B:MET560 5.0 101.7 1.0
O B:MET560 5.0 100.2 1.0
C30 B:82H806 5.0 76.3 1.0

Fluorine binding site 4 out of 4 in 7prw

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Fluorine binding site 4 out of 4 in the The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Glucocorticoid Receptor in Complex with Velsecorat, A PGC1A Coactivator Fragment and Sgk 23BP within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F806

b:80.9
occ:1.00
F44 B:82H806 0.0 80.9 1.0
C32 B:82H806 1.4 80.3 1.0
F43 B:82H806 2.2 80.6 1.0
C29 B:82H806 2.3 80.0 1.0
C21 B:82H806 2.3 79.7 1.0
O38 B:82H806 2.7 80.3 1.0
CA B:CYS736 3.3 96.8 1.0
N36 B:82H806 3.5 78.5 1.0
CD2 B:TYR735 3.5 100.9 1.0
OG1 B:THR739 3.6 113.3 1.0
CE2 B:TYR735 3.6 102.2 1.0
CB B:THR739 3.7 112.4 1.0
O B:TYR735 3.8 96.0 1.0
N B:CYS736 3.9 95.8 1.0
NE2 B:GLN642 3.9 105.0 1.0
CB B:CYS736 4.0 96.6 1.0
CG2 B:THR739 4.0 112.7 1.0
C B:TYR735 4.1 95.8 1.0
O B:CYS736 4.2 98.4 1.0
C B:CYS736 4.3 98.6 1.0
SG B:CYS736 4.3 96.5 1.0
CZ B:PHE749 4.5 109.7 1.0
CG B:TYR735 4.5 99.5 1.0
CZ B:TYR735 4.7 103.9 1.0
C31 B:82H806 4.8 77.3 1.0
CD B:GLN642 4.8 104.2 1.0
CE2 B:PHE749 4.9 109.8 1.0
CG B:GLN642 4.9 98.7 1.0

Reference:

S.Postel, L.Wissler, C.A.Johansson, A.Gunnarsson, E.Gordon, B.Collins, M.Castaldo, C.Kohler, D.Oling, P.Johansson, L.F.Roth, B.Beinsteiner, I.Dainty, S.Delaney, B.P.Klaholz, I.M.L.Billas, K.Edman. Quaternary Glucocorticoid Receptor Structure Highlights Allosteric Interdomain Communication Nat.Struct.Mol.Biol. 2023.
ISSN: ESSN 1545-9985
DOI: 10.1038/S41594-022-00914-4
Page generated: Wed Apr 5 00:37:21 2023

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