Fluorine in PDB 7qmo: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 16)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 16)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 16):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 16), PDB code: 7qmo 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) 37.02 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.731, 73.906, 53.387, 90, 109.72, 90
R / Rfree (%) 19.5 / 22.1

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 16) (pdb code 7qmo). 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 16), PDB code: 7qmo:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:51.7
occ:0.64
 F08 A:U1H2601 0.0 51.7 0.6
C07 A:U1H2601 1.4 49.7 0.6
F10 A:U1H2601 2.2 49.6 0.6
F09 A:U1H2601 2.2 48.2 0.6
C06 A:U1H2601 2.4 43.8 0.6
C05 A:U1H2601 2.9 42.0 0.6
CG2 A:ILE302 3.2 40.4 1.0
C11 A:U1H2601 3.5 44.6 0.6
CD1 A:ILE304 3.5 36.8 1.0
CG1 A:ILE304 4.1 28.7 1.0
CG2 A:ILE300 4.1 39.2 1.0
C04 A:U1H2601 4.2 38.8 0.6
CD1 A:ILE217 4.5 28.1 1.0
C1 A:DMS2604 4.5 52.9 0.7
CB A:ILE302 4.6 35.2 1.0
C12 A:U1H2601 4.6 41.0 0.6
C03 A:U1H2601 4.9 37.4 0.6
CG1 A:ILE302 5.0 39.5 1.0
CD1 A:ILE302 5.0 41.7 1.0

Fluorine binding site 2 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:48.2
occ:0.64
 F09 A:U1H2601 0.0 48.2 0.6
C07 A:U1H2601 1.4 49.7 0.6
F10 A:U1H2601 2.2 49.6 0.6
F08 A:U1H2601 2.2 51.7 0.6
C06 A:U1H2601 2.4 43.8 0.6
C11 A:U1H2601 2.7 44.6 0.6
C1 A:DMS2604 3.1 52.9 0.7
CA A:GLY80 3.4 52.5 1.0
C05 A:U1H2601 3.6 42.0 0.6
CG2 A:ILE300 3.8 39.2 1.0
C12 A:U1H2601 4.1 41.0 0.6
N A:GLY80 4.2 49.3 1.0
CD1 A:ILE304 4.2 36.8 1.0
C A:GLY80 4.3 53.3 1.0
O A:GLY80 4.6 55.7 1.0
CG2 A:ILE302 4.7 40.4 1.0
S A:DMS2604 4.7 60.7 0.7
C04 A:U1H2601 4.8 38.8 0.6
C03 A:U1H2601 4.9 37.4 0.6

Fluorine binding site 3 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:49.6
occ:0.64
 F10 A:U1H2601 0.0 49.6 0.6
C07 A:U1H2601 1.4 49.7 0.6
F08 A:U1H2601 2.2 51.7 0.6
F09 A:U1H2601 2.2 48.2 0.6
C06 A:U1H2601 2.4 43.8 0.6
C05 A:U1H2601 3.0 42.0 0.6
C11 A:U1H2601 3.4 44.6 0.6
C1 A:DMS2605 3.9 48.6 0.7
C04 A:U1H2601 4.3 38.8 0.6
CG2 A:ILE302 4.5 40.4 1.0
CZ A:PHE194 4.5 33.4 1.0
CA A:GLY80 4.5 52.5 1.0
C12 A:U1H2601 4.5 41.0 0.6
N A:GLY80 4.8 49.3 1.0
C03 A:U1H2601 4.9 37.4 0.6
CE2 A:PHE194 5.0 36.6 1.0

Fluorine binding site 4 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:47.6
occ:0.69
 F08 A:U1H2606 0.0 47.6 0.7
C07 A:U1H2606 1.4 45.1 0.7
F10 A:U1H2606 2.2 42.1 0.7
F09 A:U1H2606 2.2 44.0 0.7
C06 A:U1H2606 2.4 38.5 0.7
C05 A:U1H2606 2.8 39.4 0.7
OD1 A:ASP119 3.5 60.0 1.0
C11 A:U1H2606 3.5 38.0 0.7
C04 A:U1H2606 4.2 34.1 0.7
C1 A:DMS2603 4.2 32.3 0.6
CG A:ASP119 4.3 50.9 1.0
CD1 A:ILE122 4.4 33.3 1.0
C12 A:U1H2606 4.7 39.5 0.7
C2 A:DMS2603 4.7 43.3 0.6
O A:HOH2760 4.7 51.2 1.0
C03 A:U1H2606 4.9 34.1 0.7

Fluorine binding site 5 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:44.0
occ:0.69
 F09 A:U1H2606 0.0 44.0 0.7
C07 A:U1H2606 1.4 45.1 0.7
F10 A:U1H2606 2.2 42.1 0.7
F08 A:U1H2606 2.2 47.6 0.7
C06 A:U1H2606 2.4 38.5 0.7
C11 A:U1H2606 2.7 38.0 0.7
OG A:SER115 3.5 42.0 1.0
C05 A:U1H2606 3.6 39.4 0.7
OG A:SER83 3.7 51.6 1.0
OD2 A:ASP81 3.9 50.9 1.0
CB A:SER115 3.9 42.2 1.0
C12 A:U1H2606 4.1 39.5 0.7
O A:HOH2760 4.3 51.2 1.0
O A:SER115 4.4 38.1 1.0
C2 A:DMS2603 4.5 43.3 0.6
CE1 A:PHE116 4.5 36.8 1.0
C A:SER115 4.5 41.0 1.0
OD1 A:ASP119 4.5 60.0 1.0
CD1 A:PHE116 4.7 35.0 1.0
C04 A:U1H2606 4.7 34.1 0.7
CB A:SER83 4.8 45.2 1.0
CA A:SER115 4.9 39.9 1.0
C03 A:U1H2606 4.9 34.1 0.7
N A:PHE116 4.9 37.8 1.0
CG A:ASP81 4.9 52.1 1.0
CZ A:PHE116 4.9 32.8 1.0

Fluorine binding site 6 out of 6 in 7qmo

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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 16)


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 16) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:42.1
occ:0.69
 F10 A:U1H2606 0.0 42.1 0.7
C07 A:U1H2606 1.4 45.1 0.7
F08 A:U1H2606 2.2 47.6 0.7
F09 A:U1H2606 2.2 44.0 0.7
C06 A:U1H2606 2.4 38.5 0.7
C05 A:U1H2606 3.1 39.4 0.7
CD1 A:PHE116 3.1 35.0 1.0
CE1 A:PHE116 3.2 36.8 1.0
C11 A:U1H2606 3.3 38.0 0.7
OD1 A:ASP119 3.9 60.0 1.0
O A:SER115 4.1 38.1 1.0
CG A:PHE116 4.1 34.2 1.0
CZ A:PHE116 4.2 32.8 1.0
CA A:PHE116 4.3 31.8 1.0
C04 A:U1H2606 4.3 34.1 0.7
C A:SER115 4.4 41.0 1.0
CG A:ASP119 4.5 50.9 1.0
N A:PHE116 4.5 37.8 1.0
C12 A:U1H2606 4.5 39.5 0.7
CB A:ASP119 4.5 38.6 1.0
OG A:SER115 4.5 42.0 1.0
O A:HOH2791 4.6 32.4 1.0
CD1 A:ILE122 4.6 33.3 1.0
CB A:PHE116 4.8 33.0 1.0
OG A:SER83 4.9 51.6 1.0
CD2 A:PHE116 4.9 37.1 1.0
O A:HOH2760 4.9 51.2 1.0
C03 A:U1H2606 4.9 34.1 0.7
CE2 A:PHE116 4.9 36.0 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: Fri Aug 2 11:39:41 2024

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