Fluorine in PDB 7qmh: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 9)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 9)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 9):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 9), PDB code: 7qmh 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) 37.31 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.854, 73.986, 53.418, 90, 109.57, 90
R / Rfree (%) 18.3 / 21.6

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 9) (pdb code 7qmh). 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 9), PDB code: 7qmh:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmh

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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 9)


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

b:55.6
occ:0.69
 F08 A:U1H2601 0.0 55.6 0.7
C07 A:U1H2601 1.4 57.4 0.7
F10 A:U1H2601 2.2 60.5 0.7
F09 A:U1H2601 2.2 56.3 0.7
C06 A:U1H2601 2.4 49.1 0.7
C05 A:U1H2601 2.8 44.1 0.7
CG2 A:ILE302 3.2 37.7 1.0
C11 A:U1H2601 3.5 50.9 0.7
CD1 A:ILE304 3.7 33.5 1.0
C04 A:U1H2601 4.2 38.6 0.7
CG2 A:ILE300 4.2 40.7 1.0
CG1 A:ILE304 4.3 23.9 1.0
C1 A:DMS2604 4.5 49.9 0.6
CB A:ILE302 4.6 33.6 1.0
CD1 A:ILE217 4.6 29.3 1.0
C12 A:U1H2601 4.7 44.1 0.7
C03 A:U1H2601 4.9 39.3 0.7
CZ A:PHE194 4.9 34.5 1.0
CD1 A:ILE302 5.0 38.8 1.0

Fluorine binding site 2 out of 6 in 7qmh

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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 9)


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

b:56.3
occ:0.69
 F09 A:U1H2601 0.0 56.3 0.7
C07 A:U1H2601 1.4 57.4 0.7
F10 A:U1H2601 2.2 60.5 0.7
F08 A:U1H2601 2.2 55.6 0.7
C06 A:U1H2601 2.4 49.1 0.7
C11 A:U1H2601 2.7 50.9 0.7
C1 A:DMS2604 3.1 49.9 0.6
CA A:GLY80 3.4 63.2 1.0
C05 A:U1H2601 3.6 44.1 0.7
CG2 A:ILE300 3.8 40.7 1.0
C12 A:U1H2601 4.1 44.1 0.7
N A:GLY80 4.2 59.4 1.0
C A:GLY80 4.3 62.2 1.0
CD1 A:ILE304 4.3 33.5 1.0
O A:GLY80 4.5 61.9 1.0
S A:DMS2604 4.6 56.4 0.6
C04 A:U1H2601 4.7 38.6 0.7
CG2 A:ILE302 4.8 37.7 1.0
C03 A:U1H2601 4.9 39.3 0.7

Fluorine binding site 3 out of 6 in 7qmh

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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 9)


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

b:60.5
occ:0.69
 F10 A:U1H2601 0.0 60.5 0.7
C07 A:U1H2601 1.4 57.4 0.7
F08 A:U1H2601 2.2 55.6 0.7
F09 A:U1H2601 2.2 56.3 0.7
C06 A:U1H2601 2.3 49.1 0.7
C05 A:U1H2601 3.0 44.1 0.7
C11 A:U1H2601 3.3 50.9 0.7
C1 A:DMS2605 4.0 47.6 0.6
C04 A:U1H2601 4.3 38.6 0.7
CA A:GLY80 4.3 63.2 1.0
C12 A:U1H2601 4.5 44.1 0.7
CZ A:PHE194 4.6 34.5 1.0
N A:GLY80 4.7 59.4 1.0
CG2 A:ILE302 4.7 37.7 1.0
C03 A:U1H2601 4.9 39.3 0.7

Fluorine binding site 4 out of 6 in 7qmh

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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 9)


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

b:55.5
occ:0.65
 F08 A:U1H2606 0.0 55.5 0.7
C07 A:U1H2606 1.4 51.7 0.7
F10 A:U1H2606 2.2 53.0 0.7
F09 A:U1H2606 2.2 51.8 0.7
C06 A:U1H2606 2.3 47.0 0.7
C05 A:U1H2606 2.8 44.0 0.7
OD2 A:ASP119 3.4 57.6 1.0
C11 A:U1H2606 3.5 47.1 0.7
C1 A:DMS2603 4.1 32.4 0.5
C04 A:U1H2606 4.1 42.7 0.7
C2 A:DMS2603 4.4 44.4 0.5
CG A:ASP119 4.5 55.7 1.0
CD1 A:ILE122 4.5 32.3 1.0
C12 A:U1H2606 4.6 47.0 0.7
S A:DMS2603 4.8 39.5 0.5
C03 A:U1H2606 4.9 42.5 0.7
O A:HOH2712 5.0 26.5 1.0

Fluorine binding site 5 out of 6 in 7qmh

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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 9)


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

b:51.8
occ:0.65
 F09 A:U1H2606 0.0 51.8 0.7
C07 A:U1H2606 1.4 51.7 0.7
F08 A:U1H2606 2.2 55.5 0.7
F10 A:U1H2606 2.2 53.0 0.7
C06 A:U1H2606 2.3 47.0 0.7
C11 A:U1H2606 2.7 47.1 0.7
C05 A:U1H2606 3.6 44.0 0.7
OD2 A:ASP81 3.8 61.0 1.0
OG A:SER83 3.9 60.5 1.0
CB A:SER115 3.9 48.9 1.0
OG A:SER115 4.0 48.0 1.0
C12 A:U1H2606 4.1 47.0 0.7
OD2 A:ASP119 4.2 57.6 1.0
C2 A:DMS2603 4.2 44.4 0.5
O A:SER115 4.4 41.9 1.0
C A:SER115 4.6 43.1 1.0
CE1 A:PHE116 4.7 40.8 1.0
C04 A:U1H2606 4.7 42.7 0.7
CA A:SER115 4.9 46.0 1.0
C03 A:U1H2606 4.9 42.5 0.7
CD1 A:PHE116 4.9 39.2 1.0
CG A:ASP81 4.9 64.7 1.0
CB A:SER83 5.0 49.8 1.0

Fluorine binding site 6 out of 6 in 7qmh

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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 9)


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

b:53.0
occ:0.65
 F10 A:U1H2606 0.0 53.0 0.7
C07 A:U1H2606 1.4 51.7 0.7
F08 A:U1H2606 2.2 55.5 0.7
F09 A:U1H2606 2.2 51.8 0.7
C06 A:U1H2606 2.4 47.0 0.7
C05 A:U1H2606 3.1 44.0 0.7
C11 A:U1H2606 3.3 47.1 0.7
CE1 A:PHE116 3.4 40.8 1.0
CD1 A:PHE116 3.4 39.2 1.0
OD2 A:ASP119 3.5 57.6 1.0
O A:SER115 4.1 41.9 1.0
CZ A:PHE116 4.3 41.6 1.0
C04 A:U1H2606 4.3 42.7 0.7
CG A:PHE116 4.3 39.1 1.0
CG A:ASP119 4.4 55.7 1.0
C12 A:U1H2606 4.5 47.0 0.7
CD1 A:ILE122 4.5 32.3 1.0
CA A:PHE116 4.5 38.9 1.0
C A:SER115 4.6 43.1 1.0
CB A:ASP119 4.6 42.5 1.0
O A:HOH2802 4.6 36.7 1.0
N A:PHE116 4.8 38.8 1.0
C03 A:U1H2606 4.9 42.5 0.7

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 11:35:21 2024

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