Fluorine in PDB 5tlf: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol, PDB code: 5tlf was solved by J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, D.J.Kojetin, O.Elemento, 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) 46.28 / 2.20
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 54.655, 81.567, 58.651, 90.00, 109.96, 90.00
R / Rfree (%) 18.8 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol (pdb code 5tlf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol, PDB code: 5tlf:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 1 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


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 (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:51.1
occ:1.00
F14 A:7EF601 0.0 51.1 1.0
C13 A:7EF601 1.3 48.5 1.0
F15 A:7EF601 2.2 49.5 1.0
F16 A:7EF601 2.2 49.8 1.0
C12 A:7EF601 2.3 40.3 1.0
C11 A:7EF601 3.0 34.7 1.0
CD2 A:LEU525 3.2 45.6 1.0
N20 A:7EF601 3.2 37.6 1.0
C17 A:7EF601 3.4 35.5 1.0
ND1 A:HIS524 3.4 66.4 1.0
CE A:MET421 3.4 67.6 1.0
CE A:MET343 3.8 47.9 1.0
CE1 A:HIS524 4.1 70.8 1.0
CG A:LEU525 4.2 44.3 1.0
SD A:MET421 4.2 99.8 1.0
C10 A:7EF601 4.2 33.8 1.0
CG A:HIS524 4.4 64.7 1.0
N21 A:7EF601 4.5 41.3 1.0
SD A:MET343 4.5 62.0 1.0
C18 A:7EF601 4.6 35.1 1.0
CB A:HIS524 4.7 58.5 1.0
O A:GLY521 4.9 39.0 1.0
C19 A:7EF601 4.9 34.4 1.0
CD1 A:LEU525 5.0 42.0 1.0

Fluorine binding site 2 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 2 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


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 (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:49.5
occ:1.00
F15 A:7EF601 0.0 49.5 1.0
C13 A:7EF601 1.3 48.5 1.0
F14 A:7EF601 2.2 51.1 1.0
F16 A:7EF601 2.2 49.8 1.0
C12 A:7EF601 2.3 40.3 1.0
C17 A:7EF601 2.7 35.5 1.0
CD1 A:ILE424 3.2 45.7 1.0
ND1 A:HIS524 3.4 66.4 1.0
SD A:MET421 3.5 99.8 1.0
CE A:MET421 3.6 67.6 1.0
C11 A:7EF601 3.6 34.7 1.0
CG A:HIS524 3.9 64.7 1.0
CB A:HIS524 4.0 58.5 1.0
C18 A:7EF601 4.1 35.1 1.0
CA A:GLY521 4.2 34.4 1.0
CE1 A:HIS524 4.2 70.8 1.0
CG1 A:ILE424 4.4 42.5 1.0
CG2 A:ILE424 4.4 31.1 1.0
N20 A:7EF601 4.4 37.6 1.0
CB A:ILE424 4.5 35.3 1.0
O A:GLY521 4.6 39.0 1.0
C10 A:7EF601 4.7 33.8 1.0
CD2 A:LEU525 4.8 45.6 1.0
C A:GLY521 4.9 35.3 1.0
C19 A:7EF601 4.9 34.4 1.0
CD2 A:HIS524 4.9 70.2 1.0

Fluorine binding site 3 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 3 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


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 (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:49.8
occ:1.00
F16 A:7EF601 0.0 49.8 1.0
C13 A:7EF601 1.3 48.5 1.0
F15 A:7EF601 2.2 49.5 1.0
F14 A:7EF601 2.2 51.1 1.0
C12 A:7EF601 2.3 40.3 1.0
C11 A:7EF601 2.9 34.7 1.0
N20 A:7EF601 3.0 37.6 1.0
CA A:GLY521 3.3 34.4 1.0
O A:GLY521 3.3 39.0 1.0
CD2 A:LEU525 3.3 45.6 1.0
C17 A:7EF601 3.4 35.5 1.0
CG A:LEU525 3.5 44.3 1.0
C A:GLY521 3.6 35.3 1.0
CD1 A:LEU525 4.1 42.0 1.0
C10 A:7EF601 4.2 33.8 1.0
N21 A:7EF601 4.3 41.3 1.0
ND1 A:HIS524 4.3 66.4 1.0
CB A:HIS524 4.4 58.5 1.0
CD1 A:ILE424 4.4 45.7 1.0
CE A:MET388 4.6 25.4 1.0
C18 A:7EF601 4.6 35.1 1.0
N A:GLY521 4.7 34.5 1.0
N A:LEU525 4.7 50.0 1.0
N A:MET522 4.7 34.3 1.0
CD2 A:LEU384 4.8 26.6 1.0
CB A:LEU525 4.8 43.3 1.0
CG A:HIS524 4.8 64.7 1.0
C09 A:7EF601 4.9 35.2 1.0
C19 A:7EF601 4.9 34.4 1.0

Fluorine binding site 4 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 4 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


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 the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:55.0
occ:0.81
F14 B:7EF601 0.0 55.0 0.8
C13 B:7EF601 1.3 51.4 0.8
F15 B:7EF601 2.2 47.8 0.8
F16 B:7EF601 2.2 54.5 0.8
C12 B:7EF601 2.3 44.6 0.8
C17 B:7EF601 2.7 42.1 0.8
CD1 B:ILE424 3.3 51.3 1.0
CE B:MET421 3.4 66.3 1.0
ND1 B:HIS524 3.6 59.7 1.0
CG B:MET421 3.6 69.1 1.0
C11 B:7EF601 3.6 40.0 0.8
CG B:HIS524 3.9 59.5 1.0
CB B:HIS524 4.0 55.2 1.0
C18 B:7EF601 4.1 40.5 0.8
SD B:MET421 4.1 0.7 1.0
CE1 B:HIS524 4.3 60.5 1.0
N20 B:7EF601 4.4 39.8 0.8
CG1 B:ILE424 4.4 49.9 1.0
CB B:MET421 4.4 71.0 1.0
CG2 B:ILE424 4.5 41.7 1.0
CA B:GLY521 4.5 34.4 1.0
CB B:ILE424 4.6 45.3 1.0
O B:GLY521 4.7 35.5 1.0
CD1 B:LEU525 4.7 65.7 1.0
C10 B:7EF601 4.7 38.7 0.8
CD2 B:HIS524 4.8 60.4 1.0
C19 B:7EF601 4.9 39.3 0.8

Fluorine binding site 5 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 5 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:47.8
occ:0.81
F15 B:7EF601 0.0 47.8 0.8
C13 B:7EF601 1.3 51.4 0.8
F14 B:7EF601 2.2 55.0 0.8
F16 B:7EF601 2.2 54.5 0.8
C12 B:7EF601 2.3 44.6 0.8
C11 B:7EF601 2.9 40.0 0.8
N20 B:7EF601 3.1 39.8 0.8
CD1 B:LEU525 3.2 65.7 1.0
O B:GLY521 3.3 35.5 1.0
CA B:GLY521 3.3 34.4 1.0
C17 B:7EF601 3.4 42.1 0.8
C B:GLY521 3.6 34.8 1.0
CD1 B:ILE424 4.2 51.3 1.0
C10 B:7EF601 4.2 38.7 0.8
CB B:HIS524 4.4 55.2 1.0
N21 B:7EF601 4.4 40.0 0.8
C18 B:7EF601 4.6 40.5 0.8
CG B:LEU525 4.6 62.5 1.0
ND1 B:HIS524 4.6 59.7 1.0
CE B:MET388 4.6 42.0 1.0
N B:GLY521 4.6 35.7 1.0
N B:MET522 4.8 32.8 1.0
N B:LEU525 4.9 54.2 1.0
CG B:HIS524 4.9 59.5 1.0
C19 B:7EF601 4.9 39.3 0.8
CD2 B:LEU384 4.9 33.8 1.0
C09 B:7EF601 5.0 37.9 0.8

Fluorine binding site 6 out of 6 in 5tlf

Go back to Fluorine Binding Sites List in 5tlf
Fluorine binding site 6 out of 6 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with the Constrained Way Derivative, 4-(2-(3-Methylbut-2-En- 1-Yl)-7-(Trifluoromethyl)-2H-Indazol-3-Yl)Benzene-1,3-Diol within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:54.5
occ:0.81
F16 B:7EF601 0.0 54.5 0.8
C13 B:7EF601 1.3 51.4 0.8
F14 B:7EF601 2.2 55.0 0.8
F15 B:7EF601 2.2 47.8 0.8
C12 B:7EF601 2.3 44.6 0.8
C11 B:7EF601 2.9 40.0 0.8
N20 B:7EF601 3.1 39.8 0.8
CD1 B:LEU525 3.2 65.7 1.0
C17 B:7EF601 3.4 42.1 0.8
CE B:MET421 3.4 66.3 1.0
ND1 B:HIS524 3.7 59.7 1.0
C10 B:7EF601 4.2 38.7 0.8
SD B:MET528 4.3 0.4 1.0
N21 B:7EF601 4.4 40.0 0.8
CE1 B:HIS524 4.5 60.5 1.0
CG B:HIS524 4.6 59.5 1.0
C18 B:7EF601 4.6 40.5 0.8
CB B:HIS524 4.7 55.2 1.0
SD B:MET343 4.7 76.2 1.0
CG B:LEU525 4.7 62.5 1.0
SD B:MET421 4.7 0.7 1.0
O B:GLY521 4.8 35.5 1.0
C25 B:7EF601 4.9 56.0 0.8
C24 B:7EF601 4.9 52.8 0.8
C19 B:7EF601 4.9 39.3 0.8
C09 B:7EF601 5.0 37.9 0.8
CE B:MET528 5.0 47.2 1.0

Reference:

J.C.Nwachukwu, S.Srinivasan, N.E.Bruno, J.Nowak, N.J.Wright, F.Minutolo, E.S.Rangarajan, T.Izard, X.Q.Yao, B.J.Grant, D.J.Kojetin, O.Elemento, J.A.Katzenellenbogen, K.W.Nettles. Systems Structural Biology Analysis of Ligand Effects on Er Alpha Predicts Cellular Response to Environmental Estrogens and Anti-Hormone Therapies. Cell Chem Biol V. 24 35 2017.
ISSN: ESSN 2451-9456
PubMed: 28042045
DOI: 10.1016/J.CHEMBIOL.2016.11.014
Page generated: Sun Dec 13 12:38:16 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