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

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 7)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 7):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 7), PDB code: 7qmx 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) 40.24 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.971, 74.134, 53.553, 90, 109.8, 90
R / Rfree (%) 16.8 / 19.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmx

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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 7)


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

b:56.6
occ:0.67
 F08 A:U1H2601 0.0 56.6 0.7
C07 A:U1H2601 1.4 58.0 0.7
F10 A:U1H2601 2.2 63.7 0.7
F09 A:U1H2601 2.2 55.0 0.7
C06 A:U1H2601 2.3 49.9 0.7
C05 A:U1H2601 2.7 47.9 0.7
CG2 A:ILE302 3.1 38.6 1.0
C11 A:U1H2601 3.6 52.2 0.7
CD1 A:ILE304 3.8 32.8 1.0
C04 A:U1H2601 4.1 40.0 0.7
CG2 A:ILE300 4.3 43.4 1.0
CG1 A:ILE304 4.4 25.7 1.0
CB A:ILE302 4.5 33.9 1.0
CD1 A:ILE217 4.6 28.0 1.0
CD1 A:ILE302 4.7 46.8 1.0
C12 A:U1H2601 4.7 48.9 0.7
CZ A:PHE194 4.8 35.6 1.0
C03 A:U1H2601 4.9 40.5 0.7

Fluorine binding site 2 out of 6 in 7qmx

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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 7)


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

b:55.0
occ:0.67
 F09 A:U1H2601 0.0 55.0 0.7
C07 A:U1H2601 1.4 58.0 0.7
F10 A:U1H2601 2.2 63.7 0.7
F08 A:U1H2601 2.2 56.6 0.7
C06 A:U1H2601 2.4 49.9 0.7
C11 A:U1H2601 2.8 52.2 0.7
C05 A:U1H2601 3.6 47.9 0.7
CA A:GLY80 3.6 62.8 1.0
CG2 A:ILE300 3.8 43.4 1.0
O A:DMS2604 4.1 62.9 0.6
CD1 A:ILE304 4.1 32.8 1.0
C12 A:U1H2601 4.1 48.9 0.7
S A:DMS2604 4.3 59.4 0.6
N A:GLY80 4.4 60.2 1.0
C A:GLY80 4.5 66.8 1.0
C1 A:DMS2604 4.6 46.7 0.6
C04 A:U1H2601 4.7 40.0 0.7
CG2 A:ILE302 4.7 38.6 1.0
O A:GLY80 4.7 61.3 1.0
C03 A:U1H2601 4.9 40.5 0.7

Fluorine binding site 3 out of 6 in 7qmx

Go back to Fluorine Binding Sites List in 7qmx
Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 7)


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

b:63.7
occ:0.67
 F10 A:U1H2601 0.0 63.7 0.7
C07 A:U1H2601 1.4 58.0 0.7
F08 A:U1H2601 2.2 56.6 0.7
F09 A:U1H2601 2.2 55.0 0.7
C06 A:U1H2601 2.4 49.9 0.7
C11 A:U1H2601 3.1 52.2 0.7
C05 A:U1H2601 3.2 47.9 0.7
CA A:GLY80 4.3 62.8 1.0
C12 A:U1H2601 4.4 48.9 0.7
C04 A:U1H2601 4.4 40.0 0.7
N A:GLY80 4.7 60.2 1.0
C1 A:DMS2605 4.7 50.1 0.6
CZ A:PHE194 4.8 35.6 1.0
CG2 A:ILE302 4.9 38.6 1.0
C03 A:U1H2601 4.9 40.5 0.7

Fluorine binding site 4 out of 6 in 7qmx

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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 7)


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

b:57.9
occ:0.70
 F08 A:U1H2606 0.0 57.9 0.7
C07 A:U1H2606 1.4 52.4 0.7
F09 A:U1H2606 2.2 53.4 0.7
F10 A:U1H2606 2.2 55.5 0.7
C06 A:U1H2606 2.4 44.4 0.7
C05 A:U1H2606 3.1 44.4 0.7
C11 A:U1H2606 3.3 46.9 0.7
OD1 A:ASP119 3.5 67.7 1.0
C1 A:DMS2603 3.8 37.7 0.6
C2 A:DMS2603 4.1 46.7 0.6
C04 A:U1H2606 4.3 42.5 0.7
C12 A:U1H2606 4.5 46.5 0.7
S A:DMS2603 4.6 42.5 0.6
CG A:ASP119 4.6 63.5 1.0
C03 A:U1H2606 4.9 41.8 0.7

Fluorine binding site 5 out of 6 in 7qmx

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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 7)


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

b:53.4
occ:0.70
 F09 A:U1H2606 0.0 53.4 0.7
C07 A:U1H2606 1.4 52.4 0.7
F08 A:U1H2606 2.2 57.9 0.7
F10 A:U1H2606 2.2 55.5 0.7
C06 A:U1H2606 2.4 44.4 0.7
C11 A:U1H2606 2.7 46.9 0.7
OG A:SER115 3.4 49.9 1.0
C05 A:U1H2606 3.6 44.4 0.7
OG A:SER83 3.7 60.0 1.0
CB A:SER115 3.8 50.2 1.0
O A:SER115 4.0 47.3 1.0
CE1 A:PHE116 4.0 43.3 1.0
OD1 A:ASP119 4.0 67.7 1.0
C12 A:U1H2606 4.1 46.5 0.7
CD1 A:PHE116 4.1 41.7 1.0
C A:SER115 4.1 47.9 1.0
OD2 A:ASP81 4.2 60.5 1.0
CZ A:PHE116 4.5 43.9 1.0
N A:PHE116 4.5 43.4 1.0
CA A:SER115 4.6 47.5 1.0
CG A:PHE116 4.7 41.6 1.0
CB A:SER83 4.7 54.2 1.0
C04 A:U1H2606 4.7 42.5 0.7
CA A:PHE116 4.9 44.5 1.0
C2 A:DMS2603 4.9 46.7 0.6
C03 A:U1H2606 4.9 41.8 0.7

Fluorine binding site 6 out of 6 in 7qmx

Go back to Fluorine Binding Sites List in 7qmx
Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 7)


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

b:55.5
occ:0.70
 F10 A:U1H2606 0.0 55.5 0.7
C07 A:U1H2606 1.4 52.4 0.7
F08 A:U1H2606 2.2 57.9 0.7
F09 A:U1H2606 2.2 53.4 0.7
C06 A:U1H2606 2.4 44.4 0.7
C05 A:U1H2606 2.8 44.4 0.7
OD1 A:ASP119 3.5 67.7 1.0
C11 A:U1H2606 3.5 46.9 0.7
CD1 A:PHE116 3.7 41.7 1.0
CE1 A:PHE116 3.7 43.3 1.0
CD1 A:ILE122 4.0 34.9 1.0
C04 A:U1H2606 4.1 42.5 0.7
CG A:ASP119 4.2 63.5 1.0
CB A:ASP119 4.5 48.2 1.0
O A:SER115 4.5 47.3 1.0
C12 A:U1H2606 4.6 46.5 0.7
O A:HOH2804 4.7 40.0 1.0
CG A:PHE116 4.7 41.6 1.0
CZ A:PHE116 4.8 43.9 1.0
C03 A:U1H2606 4.9 41.8 0.7
CA A:PHE116 4.9 44.5 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 11:42:20 2024

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