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Fluorine in PDB 7qn0: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10), PDB code: 7qn0 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) 37.40 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 46, 74.129, 53.443, 90, 109.68, 90
R / Rfree (%) 16.6 / 19.4

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10) (pdb code 7qn0). 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 Up Structure 10), PDB code: 7qn0:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qn0

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Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:62.8
occ:0.72
 F08 A:U1H2601 0.0 62.8 0.7
C07 A:U1H2601 1.4 67.7 0.7
F10 A:U1H2601 2.2 72.1 0.7
F09 A:U1H2601 2.2 63.4 0.7
C06 A:U1H2601 2.4 60.1 0.7
C05 A:U1H2601 2.7 56.6 0.7
CG2 A:ILE302 3.1 43.6 1.0
C11 A:U1H2601 3.6 63.3 0.7
CD1 A:ILE304 4.0 37.4 1.0
C04 A:U1H2601 4.1 46.0 0.7
CG2 A:ILE300 4.4 51.3 1.0
CB A:ILE302 4.5 38.9 1.0
CG1 A:ILE304 4.6 27.4 1.0
CD1 A:ILE217 4.6 33.1 1.0
C12 A:U1H2601 4.7 60.7 0.7
CZ A:PHE194 4.8 40.5 1.0
C03 A:U1H2601 4.9 50.1 0.7
CG1 A:ILE302 4.9 45.6 1.0

Fluorine binding site 2 out of 6 in 7qn0

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Fluorine binding site 2 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:63.4
occ:0.72
 F09 A:U1H2601 0.0 63.4 0.7
C07 A:U1H2601 1.4 67.7 0.7
F08 A:U1H2601 2.2 62.8 0.7
F10 A:U1H2601 2.2 72.1 0.7
C06 A:U1H2601 2.4 60.1 0.7
C11 A:U1H2601 2.8 63.3 0.7
CA A:GLY80 3.5 78.2 1.0
C05 A:U1H2601 3.6 56.6 0.7
CG2 A:ILE300 3.9 51.3 1.0
C12 A:U1H2601 4.1 60.7 0.7
O A:DMS2604 4.2 68.7 0.7
S A:DMS2604 4.3 67.8 0.7
N A:GLY80 4.3 74.1 1.0
CD1 A:ILE304 4.3 37.4 1.0
C A:GLY80 4.4 82.4 1.0
O A:GLY80 4.5 74.8 1.0
C1 A:DMS2604 4.6 54.6 0.7
CG2 A:ILE302 4.6 43.6 1.0
C04 A:U1H2601 4.7 46.0 0.7
C03 A:U1H2601 4.9 50.1 0.7

Fluorine binding site 3 out of 6 in 7qn0

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Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2601

b:72.1
occ:0.72
 F10 A:U1H2601 0.0 72.1 0.7
C07 A:U1H2601 1.4 67.7 0.7
F08 A:U1H2601 2.2 62.8 0.7
F09 A:U1H2601 2.2 63.4 0.7
C06 A:U1H2601 2.4 60.1 0.7
C11 A:U1H2601 3.2 63.3 0.7
C05 A:U1H2601 3.2 56.6 0.7
CA A:GLY80 4.2 78.2 1.0
C12 A:U1H2601 4.4 60.7 0.7
C04 A:U1H2601 4.4 46.0 0.7
N A:GLY80 4.6 74.1 1.0
C2 A:DMS2605 4.6 62.0 0.8
CZ A:PHE194 4.8 40.5 1.0
CG2 A:ILE302 4.9 43.6 1.0
C03 A:U1H2601 4.9 50.1 0.7
C1 A:DMS2605 4.9 64.6 0.8

Fluorine binding site 4 out of 6 in 7qn0

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Fluorine binding site 4 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:73.2
occ:0.72
 F08 A:U1H2606 0.0 73.2 0.7
C07 A:U1H2606 1.4 69.8 0.7
F10 A:U1H2606 2.2 69.4 0.7
F09 A:U1H2606 2.2 66.7 0.7
C06 A:U1H2606 2.4 59.5 0.7
C05 A:U1H2606 3.0 55.8 0.7
C11 A:U1H2606 3.4 63.8 0.7
OD2 A:ASP119 3.4 74.0 1.0
C1 A:DMS2603 3.8 45.4 0.6
C2 A:DMS2603 4.1 59.7 0.6
C04 A:U1H2606 4.3 56.4 0.7
C12 A:U1H2606 4.5 59.4 0.7
CG A:ASP119 4.6 74.7 1.0
S A:DMS2603 4.6 55.7 0.6
C03 A:U1H2606 4.9 55.7 0.7
CD1 A:ILE122 5.0 40.5 1.0

Fluorine binding site 5 out of 6 in 7qn0

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Fluorine binding site 5 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:66.7
occ:0.72
 F09 A:U1H2606 0.0 66.7 0.7
C07 A:U1H2606 1.4 69.8 0.7
F08 A:U1H2606 2.2 73.2 0.7
F10 A:U1H2606 2.2 69.4 0.7
C06 A:U1H2606 2.4 59.5 0.7
C11 A:U1H2606 2.7 63.8 0.7
OG A:SER115 3.6 62.4 1.0
C05 A:U1H2606 3.6 55.8 0.7
OG A:SER83 3.8 80.2 1.0
CB A:SER115 3.8 61.2 1.0
OD2 A:ASP119 3.9 74.0 1.0
C12 A:U1H2606 4.1 59.4 0.7
OD2 A:ASP81 4.1 80.9 1.0
O A:SER115 4.1 54.5 1.0
CE1 A:PHE116 4.1 54.3 1.0
C A:SER115 4.2 59.3 1.0
CD1 A:PHE116 4.3 51.0 1.0
CZ A:PHE116 4.6 57.4 1.0
N A:PHE116 4.6 50.4 1.0
CA A:SER115 4.7 58.0 1.0
CB A:SER83 4.8 70.2 1.0
C04 A:U1H2606 4.8 56.4 0.7
C2 A:DMS2603 4.8 59.7 0.6
CG A:PHE116 4.8 49.0 1.0
C03 A:U1H2606 4.9 55.7 0.7
CA A:PHE116 5.0 53.1 1.0

Fluorine binding site 6 out of 6 in 7qn0

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Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 10)


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 Up Structure 10) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F2606

b:69.4
occ:0.72
 F10 A:U1H2606 0.0 69.4 0.7
C07 A:U1H2606 1.4 69.8 0.7
F08 A:U1H2606 2.2 73.2 0.7
F09 A:U1H2606 2.2 66.7 0.7
C06 A:U1H2606 2.4 59.5 0.7
C05 A:U1H2606 2.9 55.8 0.7
OD2 A:ASP119 3.3 74.0 1.0
C11 A:U1H2606 3.5 63.8 0.7
CD1 A:PHE116 3.7 51.0 1.0
CE1 A:PHE116 3.7 54.3 1.0
CD1 A:ILE122 4.0 40.5 1.0
C04 A:U1H2606 4.2 56.4 0.7
CG A:ASP119 4.3 74.7 1.0
CB A:ASP119 4.5 56.1 1.0
O A:SER115 4.6 54.5 1.0
C12 A:U1H2606 4.6 59.4 0.7
CG A:PHE116 4.7 49.0 1.0
CZ A:PHE116 4.7 57.4 1.0
O A:HOH2783 4.7 44.3 1.0
CA A:PHE116 4.9 53.1 1.0
C03 A:U1H2606 4.9 55.7 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 11:42:20 2024

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