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Fluorine in PDB 4znh: Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative

Protein crystallography data

The structure of Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative, PDB code: 4znh was solved by J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, V.Cavett, J.Nowak, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.78 / 1.93
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 56.050, 83.820, 58.490, 90.00, 109.34, 90.00
R / Rfree (%) 20.2 / 25.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative (pdb code 4znh). 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 (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative, PDB code: 4znh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4znh

Go back to Fluorine Binding Sites List in 4znh
Fluorine binding site 1 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative


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 A 2-Fluoro-Substituted Obhs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F601

b:42.0
occ:0.12
F01 A:OBC601 0.0 42.0 0.1
C11 A:OBC602 1.1 42.0 0.8
C15 A:OBC601 1.3 41.8 0.1
C12 A:OBC602 2.0 41.7 0.8
C16 A:OBC602 2.1 41.4 0.8
C16 A:OBC601 2.3 41.1 0.1
C14 A:OBC601 2.3 41.3 0.1
O03 A:OBC602 2.6 39.3 0.8
S01 A:OBC601 2.7 38.2 0.1
O03 A:OBC601 2.7 40.6 0.1
S01 A:OBC602 2.7 40.3 0.8
O01 A:OBC601 2.9 31.5 0.1
O01 A:OBC602 3.0 32.0 0.8
CG1 A:ILE424 3.1 30.9 1.0
O02 A:OBC601 3.2 35.1 0.1
O02 A:OBC602 3.2 35.8 0.8
C13 A:OBC602 3.3 40.4 0.8
C15 A:OBC602 3.3 40.9 0.8
C11 A:OBC601 3.5 41.0 0.1
C13 A:OBC601 3.5 40.4 0.1
CB A:HIS524 3.6 26.2 1.0
C14 A:OBC602 3.7 40.0 0.8
CA A:GLY521 3.9 22.8 1.0
CD1 A:ILE424 4.0 30.8 1.0
CG A:HIS524 4.0 37.0 1.0
C12 A:OBC601 4.0 40.5 0.1
O A:GLY420 4.1 35.1 1.0
CB A:ILE424 4.1 22.8 1.0
CD2 A:HIS524 4.1 33.0 1.0
O A:GLY521 4.2 27.2 1.0
CA A:MET421 4.3 31.8 1.0
F01 A:OBC602 4.4 45.1 0.8
C22 A:OBC601 4.5 27.7 0.1
O A:LYS520 4.5 24.6 1.0
C22 A:OBC602 4.6 27.7 0.8
CG2 A:ILE424 4.6 17.4 1.0
CG A:MET421 4.6 37.0 1.0
C A:GLY521 4.6 26.6 1.0
CB A:MET421 4.7 31.7 1.0
C A:GLY420 4.8 36.9 1.0
N A:GLY521 4.8 22.6 1.0
ND1 A:HIS524 4.9 37.7 1.0
N A:MET421 4.9 28.9 1.0
CA A:HIS524 5.0 28.6 1.0

Fluorine binding site 2 out of 3 in 4znh

Go back to Fluorine Binding Sites List in 4znh
Fluorine binding site 2 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative


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 A 2-Fluoro-Substituted Obhs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F602

b:45.1
occ:0.75
F01 A:OBC602 0.0 45.1 0.8
C11 A:OBC601 1.1 41.0 0.1
C15 A:OBC602 1.3 40.9 0.8
C12 A:OBC601 2.1 40.5 0.1
C16 A:OBC601 2.1 41.1 0.1
C16 A:OBC602 2.3 41.4 0.8
C14 A:OBC602 2.3 40.0 0.8
O03 A:OBC601 2.6 40.6 0.1
O03 A:OBC602 2.7 39.3 0.8
SD A:MET343 2.9 29.4 1.0
CE A:MET343 3.2 24.3 1.0
CD2 A:LEU525 3.2 40.4 1.0
C15 A:OBC601 3.3 41.8 0.1
C13 A:OBC601 3.3 40.4 0.1
C11 A:OBC602 3.5 42.0 0.8
C13 A:OBC602 3.5 40.4 0.8
C14 A:OBC601 3.7 41.3 0.1
C06 A:OBC602 3.8 24.5 0.8
C06 A:OBC601 3.8 24.6 0.1
S01 A:OBC601 3.9 38.2 0.1
C12 A:OBC602 4.0 41.7 0.8
S01 A:OBC602 4.1 40.3 0.8
C07 A:OBC602 4.1 25.0 0.8
C07 A:OBC601 4.2 25.0 0.1
C23 A:OBC601 4.2 25.7 0.1
O02 A:OBC601 4.2 35.1 0.1
C23 A:OBC602 4.3 25.6 0.8
SD A:MET421 4.4 39.5 1.0
F01 A:OBC601 4.4 42.0 0.1
C22 A:OBC601 4.4 27.7 0.1
CG A:LEU525 4.4 35.4 1.0
O02 A:OBC602 4.5 35.8 0.8
CG A:MET528 4.5 39.7 1.0
C22 A:OBC602 4.5 27.7 0.8
CG A:MET343 4.6 28.8 1.0
C17 A:OBC602 4.7 24.1 0.8
C17 A:OBC601 4.7 24.1 0.1
CG A:MET421 4.9 37.0 1.0

Fluorine binding site 3 out of 3 in 4znh

Go back to Fluorine Binding Sites List in 4znh
Fluorine binding site 3 out of 3 in the Crystal Structure of the Er-Alpha Ligand-Binding Domain (Y537S) in Complex with A 2-Fluoro-Substituted Obhs Derivative


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 A 2-Fluoro-Substituted Obhs Derivative within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F601

b:67.3
occ:0.90
F01 B:OBC601 0.0 67.3 0.9
C15 B:OBC601 1.3 50.3 0.9
C16 B:OBC601 2.3 54.8 0.9
C14 B:OBC601 2.3 51.4 0.9
SD B:MET343 2.7 46.5 1.0
O03 B:OBC601 2.7 52.8 0.9
CE B:MET343 3.3 37.5 1.0
C11 B:OBC601 3.5 49.7 0.9
C13 B:OBC601 3.5 43.3 0.9
CD2 B:LEU525 3.8 42.2 1.0
SD B:MET421 3.9 58.3 1.0
C12 B:OBC601 4.0 46.1 0.9
S01 B:OBC601 4.1 48.1 0.9
C10 B:OBC601 4.3 30.4 0.9
CG B:MET343 4.4 45.6 1.0
O02 B:OBC601 4.4 50.9 0.9
CG B:MET421 4.4 48.2 1.0
C23 B:OBC601 4.5 41.4 0.9
SD B:MET528 4.5 61.1 1.0
CG1 B:VAL418 4.6 47.3 1.0
C09 B:OBC601 4.7 28.7 0.9
C22 B:OBC601 4.7 36.9 0.9
CB B:MET421 4.9 41.1 1.0
CD1 B:LEU346 5.0 37.6 1.0

Reference:

J.C.Nwachukwu, S.Srinivasan, Y.Zheng, S.Wang, J.Min, C.Dong, Z.Liao, J.Nowak, N.J.Wright, R.Houtman, K.E.Carlson, J.S.Josan, O.Elemento, J.A.Katzenellenbogen, H.B.Zhou, K.W.Nettles. Predictive Features of Ligand-Specific Signaling Through the Estrogen Receptor. Mol.Syst.Biol. V. 12 864 2016.
ISSN: ESSN 1744-4292
PubMed: 27107013
DOI: 10.15252/MSB.20156701
Page generated: Sun Dec 13 12:17:13 2020

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