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Fluorine in PDB 7qml: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13), PDB code: 7qml was solved by C.Y.Huang, S.Aumonier, M.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 37.27 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.807, 73.978, 53.478, 90, 109.63, 90
R / Rfree (%) 16.9 / 19

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) (pdb code 7qml). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13), PDB code: 7qml:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qml

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Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:54.4
occ:0.73
 F08 A:U1H2601 0.0 54.4 0.7
C07 A:U1H2601 1.4 53.2 0.7
F10 A:U1H2601 2.2 57.7 0.7
F09 A:U1H2601 2.2 50.6 0.7
C06 A:U1H2601 2.4 40.9 0.7
C05 A:U1H2601 2.9 42.4 0.7
CG2 A:ILE302 3.2 32.6 1.0
C11 A:U1H2601 3.5 46.6 0.7
CD1 A:ILE304 3.6 27.4 1.0
CG2 A:ILE300 4.2 35.2 1.0
C04 A:U1H2601 4.2 34.0 0.7
CG1 A:ILE304 4.2 17.4 1.0
CD1 A:ILE217 4.5 21.7 1.0
C1 A:DMS2604 4.5 48.7 0.8
CB A:ILE302 4.6 25.9 1.0
C12 A:U1H2601 4.6 34.2 0.7
C03 A:U1H2601 4.9 32.1 0.7

Fluorine binding site 2 out of 6 in 7qml

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Fluorine binding site 2 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:50.6
occ:0.73
 F09 A:U1H2601 0.0 50.6 0.7
C07 A:U1H2601 1.4 53.2 0.7
F08 A:U1H2601 2.2 54.4 0.7
F10 A:U1H2601 2.2 57.7 0.7
C06 A:U1H2601 2.4 40.9 0.7
C11 A:U1H2601 2.7 46.6 0.7
C1 A:DMS2604 3.1 48.7 0.8
CA A:GLY80 3.4 52.6 1.0
C05 A:U1H2601 3.6 42.4 0.7
CG2 A:ILE300 3.8 35.2 1.0
C12 A:U1H2601 4.1 34.2 0.7
CD1 A:ILE304 4.2 27.4 1.0
N A:GLY80 4.2 45.3 1.0
C A:GLY80 4.3 50.4 1.0
O A:GLY80 4.5 48.7 1.0
S A:DMS2604 4.7 61.7 0.8
C04 A:U1H2601 4.8 34.0 0.7
CG2 A:ILE302 4.8 32.6 1.0
C03 A:U1H2601 4.9 32.1 0.7

Fluorine binding site 3 out of 6 in 7qml

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Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:57.7
occ:0.73
 F10 A:U1H2601 0.0 57.7 0.7
C07 A:U1H2601 1.4 53.2 0.7
F08 A:U1H2601 2.2 54.4 0.7
F09 A:U1H2601 2.2 50.6 0.7
C06 A:U1H2601 2.3 40.9 0.7
C05 A:U1H2601 3.0 42.4 0.7
C11 A:U1H2601 3.4 46.6 0.7
C1 A:DMS2605 3.9 40.4 0.7
C04 A:U1H2601 4.3 34.0 0.7
CA A:GLY80 4.4 52.6 1.0
C12 A:U1H2601 4.5 34.2 0.7
CZ A:PHE194 4.6 28.1 1.0
CG2 A:ILE302 4.6 32.6 1.0
N A:GLY80 4.8 45.3 1.0
C03 A:U1H2601 4.9 32.1 0.7

Fluorine binding site 4 out of 6 in 7qml

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Fluorine binding site 4 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:52.0
occ:0.67
 F08 A:U1H2606 0.0 52.0 0.7
C07 A:U1H2606 1.4 45.5 0.7
F10 A:U1H2606 2.2 49.4 0.7
F09 A:U1H2606 2.2 46.1 0.7
C06 A:U1H2606 2.4 36.0 0.7
C05 A:U1H2606 2.8 36.8 0.7
C11 A:U1H2606 3.5 36.5 0.7
OD1 A:ASP119 3.5 58.1 1.0
C1 A:DMS2603 4.1 24.2 0.6
C04 A:U1H2606 4.2 37.3 0.7
CG A:ASP119 4.4 53.6 1.0
C2 A:DMS2603 4.5 39.9 0.6
C12 A:U1H2606 4.6 34.3 0.7
CD1 A:ILE122 4.7 24.6 1.0
S A:DMS2603 4.9 31.8 0.6
C03 A:U1H2606 4.9 31.9 0.7
OD2 A:ASP119 5.0 52.4 1.0

Fluorine binding site 5 out of 6 in 7qml

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Fluorine binding site 5 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:46.1
occ:0.67
 F09 A:U1H2606 0.0 46.1 0.7
C07 A:U1H2606 1.4 45.5 0.7
F10 A:U1H2606 2.2 49.4 0.7
F08 A:U1H2606 2.2 52.0 0.7
C06 A:U1H2606 2.4 36.0 0.7
C11 A:U1H2606 2.7 36.5 0.7
OG A:SER115 3.5 36.5 1.0
C05 A:U1H2606 3.6 36.8 0.7
CB A:SER115 3.7 37.4 1.0
OD2 A:ASP81 3.9 41.5 1.0
C12 A:U1H2606 4.0 34.3 0.7
O A:SER115 4.3 30.9 1.0
OD1 A:ASP119 4.3 58.1 1.0
CE1 A:PHE116 4.4 31.3 1.0
C A:SER115 4.4 33.3 1.0
C2 A:DMS2603 4.5 39.9 0.6
OG A:SER83 4.6 46.6 1.0
CD1 A:PHE116 4.6 28.2 1.0
CB A:SER83 4.6 33.6 1.0
CA A:SER115 4.7 33.6 1.0
C04 A:U1H2606 4.7 37.3 0.7
CZ A:PHE116 4.8 27.2 1.0
N A:PHE116 4.9 26.1 1.0
C03 A:U1H2606 4.9 31.9 0.7
CG A:ASP81 4.9 49.8 1.0

Fluorine binding site 6 out of 6 in 7qml

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Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 13) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:49.4
occ:0.67
 F10 A:U1H2606 0.0 49.4 0.7
C07 A:U1H2606 1.4 45.5 0.7
F09 A:U1H2606 2.2 46.1 0.7
F08 A:U1H2606 2.2 52.0 0.7
C06 A:U1H2606 2.4 36.0 0.7
C05 A:U1H2606 3.1 36.8 0.7
CE1 A:PHE116 3.2 31.3 1.0
CD1 A:PHE116 3.3 28.2 1.0
C11 A:U1H2606 3.3 36.5 0.7
OD1 A:ASP119 3.7 58.1 1.0
O A:SER115 4.1 30.9 1.0
CZ A:PHE116 4.2 27.2 1.0
CG A:PHE116 4.2 29.8 1.0
C04 A:U1H2606 4.3 37.3 0.7
CG A:ASP119 4.4 53.6 1.0
CA A:PHE116 4.5 28.1 1.0
C12 A:U1H2606 4.5 34.3 0.7
CD1 A:ILE122 4.5 24.6 1.0
C A:SER115 4.6 33.3 1.0
CB A:ASP119 4.6 34.1 1.0
O A:HOH2816 4.6 26.9 1.0
N A:PHE116 4.7 26.1 1.0
OG A:SER115 4.7 36.5 1.0
C03 A:U1H2606 4.9 31.9 0.7
CB A:PHE116 4.9 24.6 1.0
CE2 A:PHE116 5.0 29.8 1.0
CD2 A:PHE116 5.0 27.8 1.0

Reference:

C.Y.Huang, S.Aumonier, S.Engilberge, D.Eris, K.M.L.Smith, F.Leonarski, J.A.Wojdyla, J.H.Beale, D.Buntschu, A.Pauluhn, M.E.Sharpe, A.Metz, V.Olieric, M.Wang. Probing Ligand Binding of Endothiapepsin By `Temperature-Resolved' Macromolecular Crystallography. Acta Crystallogr D Struct V. 78 964 2022BIOL.
ISSN: ISSN 2059-7983
PubMed: 35916221
DOI: 10.1107/S205979832200612X
Page generated: Tue Jul 15 23:11:09 2025

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