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Fluorine in PDB 7qms: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2), PDB code: 7qms 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) 35.37 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.869, 74.153, 53.636, 90, 109.95, 90
R / Rfree (%) 17.1 / 19.2

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qms

Go back to Fluorine Binding Sites List in 7qms
Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)


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

b:48.1
occ:0.62
 F08 A:U1H2601 0.0 48.1 0.6
C07 A:U1H2601 1.4 46.5 0.6
F10 A:U1H2601 2.2 49.0 0.6
F09 A:U1H2601 2.2 46.9 0.6
C06 A:U1H2601 2.3 37.1 0.6
C05 A:U1H2601 2.7 39.0 0.6
CG2 A:ILE302 3.1 33.6 1.0
C11 A:U1H2601 3.6 42.4 0.6
CD1 A:ILE304 3.8 29.8 1.0
C04 A:U1H2601 4.0 31.9 0.6
CD1 A:ILE302 4.3 39.8 1.0
CG1 A:ILE304 4.3 19.6 1.0
CD1 A:ILE217 4.4 21.8 1.0
CG2 A:ILE300 4.4 35.9 1.0
CB A:ILE302 4.4 26.2 1.0
C12 A:U1H2601 4.7 36.0 0.6
CZ A:PHE194 4.8 28.6 1.0
CG1 A:ILE302 4.8 34.3 1.0
C03 A:U1H2601 4.9 31.8 0.6

Fluorine binding site 2 out of 6 in 7qms

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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 2)


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

b:46.9
occ:0.62
 F09 A:U1H2601 0.0 46.9 0.6
C07 A:U1H2601 1.4 46.5 0.6
F10 A:U1H2601 2.2 49.0 0.6
F08 A:U1H2601 2.2 48.1 0.6
C06 A:U1H2601 2.4 37.1 0.6
C11 A:U1H2601 2.9 42.4 0.6
C05 A:U1H2601 3.5 39.0 0.6
CG2 A:ILE300 3.6 35.9 1.0
CD1 A:ILE304 3.8 29.8 1.0
CA A:GLY80 3.9 40.6 1.0
O A:DMS2604 4.0 52.0 0.7
C12 A:U1H2601 4.2 36.0 0.6
S A:DMS2604 4.2 52.8 0.7
CG2 A:ILE302 4.4 33.6 1.0
C1 A:DMS2604 4.5 40.6 0.7
N A:GLY80 4.6 39.7 1.0
C04 A:U1H2601 4.7 31.9 0.6
C A:GLY80 4.7 45.8 1.0
CG1 A:ILE304 4.9 19.6 1.0
C03 A:U1H2601 4.9 31.8 0.6

Fluorine binding site 3 out of 6 in 7qms

Go back to Fluorine Binding Sites List in 7qms
Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)


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

b:49.0
occ:0.62
 F10 A:U1H2601 0.0 49.0 0.6
C07 A:U1H2601 1.4 46.5 0.6
F08 A:U1H2601 2.2 48.1 0.6
F09 A:U1H2601 2.2 46.9 0.6
C06 A:U1H2601 2.4 37.1 0.6
C11 A:U1H2601 3.1 42.4 0.6
C05 A:U1H2601 3.3 39.0 0.6
CA A:GLY80 4.3 40.6 1.0
C12 A:U1H2601 4.3 36.0 0.6
C04 A:U1H2601 4.5 31.9 0.6
CG2 A:ILE302 4.6 33.6 1.0
N A:GLY80 4.7 39.7 1.0
CZ A:PHE194 4.9 28.6 1.0
C03 A:U1H2601 4.9 31.8 0.6
C1 A:DMS2605 5.0 47.5 0.7

Fluorine binding site 4 out of 6 in 7qms

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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 2)


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

b:43.7
occ:0.77
 F08 A:U1H2606 0.0 43.7 0.8
C07 A:U1H2606 1.4 36.4 0.8
F10 A:U1H2606 2.2 39.0 0.8
F09 A:U1H2606 2.2 42.5 0.8
C06 A:U1H2606 2.4 26.7 0.8
C05 A:U1H2606 3.1 31.8 0.8
C11 A:U1H2606 3.3 32.6 0.8
OD2 A:ASP119 3.3 51.2 1.0
C1 A:DMS2603 4.0 28.4 0.7
C2 A:DMS2603 4.1 35.0 0.7
C04 A:U1H2606 4.3 30.8 0.8
CG A:ASP119 4.5 47.9 1.0
C12 A:U1H2606 4.5 29.9 0.8
S A:DMS2603 4.7 34.0 0.7
C03 A:U1H2606 4.9 28.9 0.8

Fluorine binding site 5 out of 6 in 7qms

Go back to Fluorine Binding Sites List in 7qms
Fluorine binding site 5 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)


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

b:42.5
occ:0.77
 F09 A:U1H2606 0.0 42.5 0.8
C07 A:U1H2606 1.4 36.4 0.8
F08 A:U1H2606 2.2 43.7 0.8
F10 A:U1H2606 2.2 39.0 0.8
C06 A:U1H2606 2.4 26.7 0.8
C11 A:U1H2606 2.7 32.6 0.8
OG A:SER115 3.5 40.4 1.0
CB A:SER115 3.6 39.3 1.0
C05 A:U1H2606 3.6 31.8 0.8
OG A:SER83 3.7 44.0 1.0
CE1 A:PHE116 3.9 34.6 1.0
OD2 A:ASP119 3.9 51.2 1.0
O A:SER115 3.9 32.0 1.0
CD1 A:PHE116 4.0 30.6 1.0
C A:SER115 4.0 34.2 1.0
C12 A:U1H2606 4.1 29.9 0.8
OD2 A:ASP81 4.2 41.8 1.0
CZ A:PHE116 4.4 30.2 1.0
N A:PHE116 4.4 29.1 1.0
CA A:SER115 4.5 34.7 1.0
CB A:SER83 4.5 38.7 1.0
CG A:PHE116 4.6 28.3 1.0
C04 A:U1H2606 4.7 30.8 0.8
CA A:PHE116 4.8 29.1 1.0
CE2 A:PHE116 4.9 34.1 1.0
C03 A:U1H2606 4.9 28.9 0.8
CD2 A:PHE116 5.0 29.3 1.0
C2 A:DMS2603 5.0 35.0 0.7

Fluorine binding site 6 out of 6 in 7qms

Go back to Fluorine Binding Sites List in 7qms
Fluorine binding site 6 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 2)


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

b:39.0
occ:0.77
 F10 A:U1H2606 0.0 39.0 0.8
C07 A:U1H2606 1.4 36.4 0.8
F08 A:U1H2606 2.2 43.7 0.8
F09 A:U1H2606 2.2 42.5 0.8
C06 A:U1H2606 2.4 26.7 0.8
C05 A:U1H2606 2.8 31.8 0.8
OD2 A:ASP119 3.2 51.2 1.0
C11 A:U1H2606 3.5 32.6 0.8
CD1 A:PHE116 3.7 30.6 1.0
CE1 A:PHE116 3.7 34.6 1.0
CD1 A:ILE122 3.9 25.0 1.0
CG A:ASP119 4.1 47.9 1.0
C04 A:U1H2606 4.2 30.8 0.8
CB A:ASP119 4.4 36.2 1.0
O A:SER115 4.4 32.0 1.0
O A:HOH2825 4.6 28.1 1.0
C12 A:U1H2606 4.7 29.9 0.8
CG A:PHE116 4.7 28.3 1.0
CZ A:PHE116 4.8 30.2 1.0
CA A:PHE116 4.9 29.1 1.0
C03 A:U1H2606 4.9 28.9 0.8
C A:SER115 4.9 34.2 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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