Fluorine in PDB 8hup: X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization

Enzymatic activity of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization

All present enzymatic activity of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization:
2.3.1.48;

Protein crystallography data

The structure of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization, PDB code: 8hup was solved by S.Kamata, A.Honda, Y.Machida, K.Uchii, Y.Shiiyama, R.Masuda, T.Oyama, I.Ishii, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.22 / 2.36
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.812, 64.195, 123.917, 90, 90, 90
R / Rfree (%) 20.5 / 23.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization (pdb code 8hup). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization, PDB code: 8hup:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8hup

Go back to Fluorine Binding Sites List in 8hup
Fluorine binding site 1 out of 3 in the X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:93.2
occ:1.00
 F3 A:KKB501 0.0 93.2 1.0
C9 A:KKB501 1.4 86.7 1.0
F2 A:KKB501 2.2 85.3 1.0
F1 A:KKB501 2.2 93.4 1.0
C8 A:KKB501 2.4 73.8 1.0
C10 A:KKB501 3.2 72.6 1.0
C7 A:KKB501 3.2 76.3 1.0
H21 A:KKB501 3.2 87.2 1.0
H22 A:KKB501 3.3 91.6 1.0
CB A:ARG280 3.4 62.6 1.0
C A:ARG280 3.4 59.9 1.0
OE2 A:GLU259 3.4 64.3 1.0
N A:ILE281 3.4 55.6 1.0
O A:ARG280 3.6 57.1 1.0
CA A:ILE281 3.7 57.6 1.0
CG1 A:ILE281 3.9 44.7 1.0
CA A:ARG280 4.0 56.5 1.0
CG A:ARG280 4.3 68.7 1.0
C11 A:KKB501 4.4 74.6 1.0
C6 A:KKB501 4.4 82.2 1.0
CB A:ILE281 4.4 52.9 1.0
CD A:GLU259 4.4 69.4 1.0
CG A:GLU259 4.7 68.3 1.0
NE A:ARG280 4.7 64.0 1.0
C5 A:KKB501 4.9 77.7 1.0
C A:ILE281 4.9 55.5 1.0
O A:VAL277 5.0 49.1 1.0

Fluorine binding site 2 out of 3 in 8hup

Go back to Fluorine Binding Sites List in 8hup
Fluorine binding site 2 out of 3 in the X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:85.3
occ:1.00
 F2 A:KKB501 0.0 85.3 1.0
C9 A:KKB501 1.4 86.7 1.0
F3 A:KKB501 2.2 93.2 1.0
F1 A:KKB501 2.3 93.4 1.0
C8 A:KKB501 2.4 73.8 1.0
H22 A:KKB501 2.4 91.6 1.0
C7 A:KKB501 2.7 76.3 1.0
C10 A:KKB501 3.6 72.6 1.0
OE2 A:GLU259 3.9 64.3 1.0
H21 A:KKB501 3.9 87.2 1.0
C6 A:KKB501 4.1 82.2 1.0
CE1 A:HIS266 4.2 87.1 1.0
CG A:GLU259 4.2 68.3 1.0
CE2 A:PHE264 4.3 75.6 1.0
NE2 A:HIS266 4.3 81.0 1.0
CD2 A:PHE264 4.3 75.3 1.0
CZ A:PHE264 4.3 66.5 1.0
CG2 A:ILE267 4.4 74.9 1.0
CD A:GLU259 4.5 69.4 1.0
CG A:PHE264 4.5 80.6 1.0
CE1 A:PHE264 4.5 78.6 1.0
CD1 A:PHE264 4.6 79.4 1.0
H23 A:KKB501 4.6 98.6 1.0
OE1 A:GLN273 4.7 84.3 1.0
C11 A:KKB501 4.7 74.6 1.0
O A:ARG280 4.8 57.1 1.0
CB A:ARG280 4.9 62.6 1.0
C5 A:KKB501 4.9 77.7 1.0

Fluorine binding site 3 out of 3 in 8hup

Go back to Fluorine Binding Sites List in 8hup
Fluorine binding site 3 out of 3 in the X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Structure of Human Ppar Gamma Ligand Binding Domain-Seladelpar- SRC1 Coactivator Peptide Co-Crystals Obtained By Co-Crystallization within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F501

b:93.4
occ:1.00
 F1 A:KKB501 0.0 93.4 1.0
C9 A:KKB501 1.4 86.7 1.0
F3 A:KKB501 2.2 93.2 1.0
F2 A:KKB501 2.3 85.3 1.0
C8 A:KKB501 2.4 73.8 1.0
H21 A:KKB501 2.5 87.2 1.0
C10 A:KKB501 2.8 72.6 1.0
CG A:GLU259 3.3 68.3 1.0
OE2 A:GLU259 3.3 64.3 1.0
C7 A:KKB501 3.6 76.3 1.0
CD A:GLU259 3.8 69.4 1.0
H22 A:KKB501 3.8 91.6 1.0
CZ A:PHE264 3.8 66.5 1.0
CE2 A:PHE264 4.1 75.6 1.0
CD1 A:LEU255 4.1 51.3 1.0
C11 A:KKB501 4.1 74.6 1.0
CE1 A:PHE264 4.4 78.6 1.0
CB A:GLU259 4.5 66.2 1.0
H20 A:KKB501 4.7 89.5 1.0
C6 A:KKB501 4.7 82.2 1.0
CG1 A:ILE281 4.8 44.7 1.0
CA A:GLU259 4.8 66.4 1.0
CD2 A:PHE264 4.9 75.3 1.0
C5 A:KKB501 4.9 77.7 1.0
CG A:LEU255 5.0 59.9 1.0

Reference:

S.Kamata, A.Honda, R.Ishikawa, M.Akahane, A.Fujita, C.Kaneko, S.Miyawaki, Y.Habu, Y.Shiiyama, K.Uchii, Y.Machida, T.Oyama, I.Ishii. Functional and Structural Insights Into the Human Ppar Alpha / Delta / Gamma Targeting Preferences of Anti-Nash Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor Antioxidants V. 12 1523 2023.
ISSN: ESSN 2076-3921
DOI: 10.3390/ANTIOX12081523
Page generated: Fri Aug 2 20:16:38 2024

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