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Fluorine in PDB 7qmt: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 3)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 3)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 3):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 3), PDB code: 7qmt 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) 37.29 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.883, 74.136, 53.615, 90, 109.92, 90
R / Rfree (%) 16.9 / 19.5

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmt

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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 3)


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

b:45.7
occ:0.62
 F08 A:U1H2601 0.0 45.7 0.6
C07 A:U1H2601 1.4 46.6 0.6
F10 A:U1H2601 2.2 50.5 0.6
F09 A:U1H2601 2.3 45.7 0.6
C06 A:U1H2601 2.3 40.0 0.6
C05 A:U1H2601 2.7 38.6 0.6
CG2 A:ILE302 3.0 33.9 1.0
C11 A:U1H2601 3.6 42.4 0.6
CD1 A:ILE304 3.8 28.7 1.0
C04 A:U1H2601 4.0 33.5 0.6
CG1 A:ILE304 4.3 20.3 1.0
CG2 A:ILE300 4.4 35.4 1.0
CD1 A:ILE217 4.4 25.2 1.0
CB A:ILE302 4.4 29.4 1.0
CD1 A:ILE302 4.4 36.9 1.0
C12 A:U1H2601 4.7 38.7 0.6
CZ A:PHE194 4.8 31.1 1.0
CG1 A:ILE302 4.8 31.1 1.0
C03 A:U1H2601 4.9 33.5 0.6

Fluorine binding site 2 out of 6 in 7qmt

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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 3)


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

b:45.7
occ:0.62
 F09 A:U1H2601 0.0 45.7 0.6
C07 A:U1H2601 1.4 46.6 0.6
F10 A:U1H2601 2.2 50.5 0.6
F08 A:U1H2601 2.3 45.7 0.6
C06 A:U1H2601 2.4 40.0 0.6
C11 A:U1H2601 2.8 42.4 0.6
C05 A:U1H2601 3.5 38.6 0.6
CG2 A:ILE300 3.6 35.4 1.0
CA A:GLY80 3.8 46.3 1.0
CD1 A:ILE304 3.9 28.7 1.0
O A:DMS2604 4.0 56.4 0.7
C12 A:U1H2601 4.2 38.7 0.6
S A:DMS2604 4.2 57.1 0.7
CG2 A:ILE302 4.4 33.9 1.0
N A:GLY80 4.5 44.0 1.0
C1 A:DMS2604 4.5 41.9 0.7
C A:GLY80 4.6 49.6 1.0
C04 A:U1H2601 4.7 33.5 0.6
C03 A:U1H2601 4.9 33.5 0.6
O A:GLY80 4.9 49.2 1.0

Fluorine binding site 3 out of 6 in 7qmt

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


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

b:50.5
occ:0.62
 F10 A:U1H2601 0.0 50.5 0.6
C07 A:U1H2601 1.4 46.6 0.6
F08 A:U1H2601 2.2 45.7 0.6
F09 A:U1H2601 2.2 45.7 0.6
C06 A:U1H2601 2.4 40.0 0.6
C11 A:U1H2601 3.1 42.4 0.6
C05 A:U1H2601 3.3 38.6 0.6
C12 A:U1H2601 4.4 38.7 0.6
CA A:GLY80 4.4 46.3 1.0
C04 A:U1H2601 4.5 33.5 0.6
CG2 A:ILE302 4.6 33.9 1.0
N A:GLY80 4.7 44.0 1.0
CZ A:PHE194 4.8 31.1 1.0
C03 A:U1H2601 4.9 33.5 0.6

Fluorine binding site 4 out of 6 in 7qmt

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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 3)


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

b:43.5
occ:0.74
 F08 A:U1H2606 0.0 43.5 0.7
C07 A:U1H2606 1.4 40.5 0.7
F09 A:U1H2606 2.2 43.8 0.7
F10 A:U1H2606 2.2 41.9 0.7
C06 A:U1H2606 2.4 33.8 0.7
C05 A:U1H2606 3.1 34.4 0.7
OD2 A:ASP119 3.3 50.4 1.0
C11 A:U1H2606 3.3 36.5 0.7
C1 A:DMS2603 3.9 33.1 0.7
C2 A:DMS2603 4.2 36.5 0.7
C04 A:U1H2606 4.4 33.2 0.7
CG A:ASP119 4.4 47.5 1.0
C12 A:U1H2606 4.5 35.5 0.7
S A:DMS2603 4.7 38.0 0.7
C03 A:U1H2606 5.0 31.8 0.7

Fluorine binding site 5 out of 6 in 7qmt

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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 3)


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

b:43.8
occ:0.74
 F09 A:U1H2606 0.0 43.8 0.7
C07 A:U1H2606 1.4 40.5 0.7
F08 A:U1H2606 2.2 43.5 0.7
F10 A:U1H2606 2.2 41.9 0.7
C06 A:U1H2606 2.4 33.8 0.7
C11 A:U1H2606 2.7 36.5 0.7
OG A:SER115 3.5 42.0 1.0
CB A:SER115 3.6 40.4 1.0
C05 A:U1H2606 3.7 34.4 0.7
OG A:SER83 3.7 45.2 1.0
OD2 A:ASP119 3.8 50.4 1.0
O A:SER115 3.9 35.2 1.0
CE1 A:PHE116 3.9 34.0 1.0
C A:SER115 4.0 35.3 1.0
CD1 A:PHE116 4.0 31.2 1.0
C12 A:U1H2606 4.1 35.5 0.7
OD2 A:ASP81 4.2 43.8 1.0
N A:PHE116 4.4 32.8 1.0
CZ A:PHE116 4.4 32.6 1.0
CA A:SER115 4.5 37.8 1.0
CB A:SER83 4.6 40.8 1.0
CG A:PHE116 4.6 30.7 1.0
C04 A:U1H2606 4.8 33.2 0.7
CA A:PHE116 4.8 34.8 1.0
O A:HOH2779 4.8 48.9 1.0
C03 A:U1H2606 5.0 31.8 0.7
CG A:ASP119 5.0 47.5 1.0
C2 A:DMS2603 5.0 36.5 0.7
CE2 A:PHE116 5.0 34.3 1.0

Fluorine binding site 6 out of 6 in 7qmt

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


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

b:41.9
occ:0.74
 F10 A:U1H2606 0.0 41.9 0.7
C07 A:U1H2606 1.4 40.5 0.7
F08 A:U1H2606 2.2 43.5 0.7
F09 A:U1H2606 2.2 43.8 0.7
C06 A:U1H2606 2.4 33.8 0.7
C05 A:U1H2606 2.8 34.4 0.7
OD2 A:ASP119 3.2 50.4 1.0
C11 A:U1H2606 3.5 36.5 0.7
CD1 A:PHE116 3.7 31.2 1.0
CE1 A:PHE116 3.7 34.0 1.0
CD1 A:ILE122 3.9 25.6 1.0
CG A:ASP119 4.1 47.5 1.0
C04 A:U1H2606 4.2 33.2 0.7
CB A:ASP119 4.4 38.6 1.0
O A:SER115 4.4 35.2 1.0
O A:HOH2809 4.6 31.7 1.0
C12 A:U1H2606 4.7 35.5 0.7
CG A:PHE116 4.7 30.7 1.0
CZ A:PHE116 4.8 32.6 1.0
CA A:PHE116 4.9 34.8 1.0
C03 A:U1H2606 4.9 31.8 0.7
C A:SER115 4.9 35.3 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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