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Fluorine in PDB 8w03: Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154, PDB code: 8w03 was solved by C.K.Min, J.C.Nwachukwu, Y.Hou, R.J.Russo, A.Papa, J.Min, R.Peng, S.H.Kim, Y.Ziegler, E.S.Rangarajan, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.36 / 1.68
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 53.489, 58.771, 93.208, 86.61, 75.17, 62.96
R / Rfree (%) 20.1 / 24.5

Other elements in 8w03:

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 (pdb code 8w03). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154, PDB code: 8w03:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8w03

Go back to Fluorine Binding Sites List in 8w03
Fluorine binding site 1 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F600

b:74.0
occ:1.00
F1 D:OBT600 0.0 74.0 1.0
C20 D:OBT600 1.3 78.4 1.0
F3 D:OBT600 2.0 84.5 1.0
F2 D:OBT600 2.1 74.2 1.0
HB3 D:HIS524 2.2 68.2 1.0
C19 D:OBT600 2.4 78.9 1.0
H16 D:OBT600 2.5 95.2 1.0
O05 D:OBT600 2.6 68.1 1.0
HB2 D:HIS524 2.6 68.2 1.0
CB D:HIS524 2.8 56.5 1.0
HD23 D:LEU525 3.1 61.2 1.0
N01 D:OBT600 3.2 66.4 1.0
H17 D:OBT600 3.2 95.2 1.0
C D:HIS524 3.2 56.3 1.0
S01 D:OBT600 3.2 68.3 1.0
N D:LEU525 3.3 54.7 1.0
SD D:MET528 3.3 107.4 1.0
HA D:LEU525 3.4 67.2 1.0
H D:LEU525 3.4 66.1 1.0
O D:HIS524 3.6 60.1 1.0
CA D:HIS524 3.6 53.6 1.0
HG D:LEU525 3.7 57.9 1.0
O D:GLY521 3.8 38.8 1.0
CA D:LEU525 3.8 55.6 1.0
CD2 D:LEU525 3.9 50.6 1.0
O04 D:OBT600 4.0 61.3 1.0
CG D:HIS524 4.0 63.0 1.0
H22 D:OBT600 4.0 83.2 1.0
HB3 D:MET528 4.1 87.0 1.0
HD2 D:HIS524 4.2 74.1 1.0
HD21 D:LEU525 4.2 61.2 1.0
CG D:LEU525 4.2 47.8 1.0
C21 D:OBT600 4.2 66.4 1.0
HA D:HIS524 4.3 64.8 1.0
HA2 D:GLY521 4.3 40.0 1.0
HG2 D:MET528 4.3 96.2 1.0
HE1 D:MET528 4.4 93.5 1.0
HD12 D:ILE424 4.4 52.5 1.0
CE D:MET528 4.4 77.5 1.0
CG D:MET528 4.4 79.8 1.0
HE3 D:MET528 4.4 93.5 1.0
CD2 D:HIS524 4.5 61.4 1.0
H D:HIS524 4.5 55.4 1.0
C26 D:OBT600 4.6 68.9 1.0
CB D:LEU525 4.6 49.3 1.0
N D:HIS524 4.6 45.7 1.0
HD22 D:LEU525 4.6 61.2 1.0
CB D:MET528 4.8 72.1 1.0
H7 D:OBT600 4.8 63.4 1.0
C D:GLY521 4.8 35.1 1.0
HG D:SER527 4.8 87.4 1.0
C17 D:OBT600 4.9 51.4 1.0

Fluorine binding site 2 out of 3 in 8w03

Go back to Fluorine Binding Sites List in 8w03
Fluorine binding site 2 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F600

b:74.2
occ:1.00
F2 D:OBT600 0.0 74.2 1.0
C20 D:OBT600 1.3 78.4 1.0
F1 D:OBT600 2.1 74.0 1.0
F3 D:OBT600 2.1 84.5 1.0
C19 D:OBT600 2.3 78.9 1.0
H17 D:OBT600 2.3 95.2 1.0
HE1 D:MET528 2.7 93.5 1.0
HE3 D:MET528 2.7 93.5 1.0
SD D:MET528 2.7 107.4 1.0
H16 D:OBT600 2.8 95.2 1.0
CE D:MET528 2.8 77.5 1.0
HB3 D:HIS524 2.8 68.2 1.0
HB3 D:MET528 3.4 87.0 1.0
N01 D:OBT600 3.5 66.4 1.0
H22 D:OBT600 3.5 83.2 1.0
CB D:HIS524 3.8 56.5 1.0
HE2 D:MET528 3.8 93.5 1.0
HD2 D:HIS524 3.8 74.1 1.0
C26 D:OBT600 4.0 68.9 1.0
HE1 D:MET343 4.0 77.9 1.0
C21 D:OBT600 4.0 66.4 1.0
CG D:MET528 4.0 79.8 1.0
HB2 D:HIS524 4.0 68.2 1.0
CB D:MET528 4.0 72.1 1.0
HB2 D:MET528 4.1 87.0 1.0
O05 D:OBT600 4.2 68.1 1.0
O D:HIS524 4.2 60.1 1.0
HA D:MET421 4.4 62.5 1.0
HG2 D:MET528 4.4 96.2 1.0
C D:HIS524 4.4 56.3 1.0
S01 D:OBT600 4.4 68.3 1.0
CD2 D:HIS524 4.4 61.4 1.0
HD23 D:LEU525 4.5 61.2 1.0
CG D:HIS524 4.5 63.0 1.0
HA D:LEU525 4.7 67.2 1.0
CA D:HIS524 4.7 53.6 1.0
CB D:MET421 4.7 54.8 1.0
HG3 D:MET528 4.8 96.2 1.0
CE D:MET343 4.8 64.5 1.0
HG D:SER527 4.8 87.4 1.0
HE3 D:MET343 4.9 77.9 1.0
CA D:MET421 4.9 51.7 1.0
N D:LEU525 4.9 54.7 1.0
N D:MET421 4.9 50.7 1.0
C25 D:OBT600 5.0 72.4 1.0

Fluorine binding site 3 out of 3 in 8w03

Go back to Fluorine Binding Sites List in 8w03
Fluorine binding site 3 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154


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 the Er-Alpha Ligand-Binding Domain (L372S, L536S) in Complex with K-1154 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F600

b:84.5
occ:1.00
F3 D:OBT600 0.0 84.5 1.0
C20 D:OBT600 1.3 78.4 1.0
F1 D:OBT600 2.0 74.0 1.0
H22 D:OBT600 2.1 83.2 1.0
F2 D:OBT600 2.1 74.2 1.0
C19 D:OBT600 2.3 78.9 1.0
N01 D:OBT600 2.5 66.4 1.0
O05 D:OBT600 2.6 68.1 1.0
SD D:MET528 2.7 107.4 1.0
C26 D:OBT600 2.9 68.9 1.0
H17 D:OBT600 2.9 95.2 1.0
S01 D:OBT600 3.0 68.3 1.0
C21 D:OBT600 3.1 66.4 1.0
HE1 D:MET343 3.1 77.9 1.0
HE1 D:MET528 3.1 93.5 1.0
H16 D:OBT600 3.2 95.2 1.0
HD23 D:LEU525 3.2 61.2 1.0
H7 D:OBT600 3.3 63.4 1.0
CE D:MET528 3.5 77.5 1.0
CE D:MET343 3.9 64.5 1.0
HE3 D:MET528 3.9 93.5 1.0
SD D:MET343 4.0 62.8 1.0
HD21 D:LEU525 4.0 61.2 1.0
CD2 D:LEU525 4.0 50.6 1.0
C25 D:OBT600 4.0 72.4 1.0
HB3 D:HIS524 4.0 68.2 1.0
C11 D:OBT600 4.2 52.4 1.0
HE2 D:MET528 4.3 93.5 1.0
C17 D:OBT600 4.3 51.4 1.0
HE3 D:MET343 4.3 77.9 1.0
O04 D:OBT600 4.3 61.3 1.0
CG D:MET528 4.4 79.8 1.0
H21 D:OBT600 4.4 87.4 1.0
HA D:LEU525 4.4 67.2 1.0
C22 D:OBT600 4.4 64.6 1.0
HG2 D:MET528 4.5 96.2 1.0
HB2 D:HIS524 4.6 68.2 1.0
HD22 D:LEU525 4.6 61.2 1.0
HE2 D:MET343 4.6 77.9 1.0
HB3 D:MET528 4.6 87.0 1.0
HG D:LEU525 4.6 57.9 1.0
CB D:HIS524 4.8 56.5 1.0
H13 D:OBT600 4.8 62.1 1.0
H3 D:OBT600 4.9 52.8 1.0
O03 D:OBT600 4.9 54.7 1.0
CG D:LEU525 5.0 47.8 1.0
HG3 D:MET528 5.0 96.2 1.0
N D:LEU525 5.0 54.7 1.0

Reference:

C.K.Min, J.C.Nwachukwu, Y.Hou, R.J.Russo, A.Papa, J.Min, R.Peng, S.H.Kim, Y.Ziegler, E.S.Rangarajan, T.Izard, B.S.Katzenellenbogen, J.A.Katzenellenbogen, K.W.Nettles. Asymmetric Allostery in Estrogen Receptor-Alpha Homodimers Drives Responses to the Ensemble of Estrogens in the Hormonal Milieu. Proc.Natl.Acad.Sci.Usa V. 121 44121 2024.
ISSN: ESSN 1091-6490
PubMed: 38830107
DOI: 10.1073/PNAS.2321344121
Page generated: Sat Aug 3 01:32:50 2024

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