Fluorine in PDB 7qmm: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 14)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 14)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 14):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 14), PDB code: 7qmm 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) 43.14 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.803, 73.987, 53.509, 90, 109.65, 90
R / Rfree (%) 17.2 / 19.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Down Structure 14) (pdb code 7qmm). 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 14), PDB code: 7qmm:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7qmm

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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 14)


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

b:52.4
occ:0.68
 F08 A:U1H2601 0.0 52.4 0.7
C07 A:U1H2601 1.4 50.9 0.7
F10 A:U1H2601 2.2 54.8 0.7
F09 A:U1H2601 2.2 48.7 0.7
C06 A:U1H2601 2.4 43.3 0.7
C05 A:U1H2601 2.9 42.2 0.7
CG2 A:ILE302 3.2 36.4 1.0
C11 A:U1H2601 3.5 45.7 0.7
CD1 A:ILE304 3.5 31.6 1.0
CG2 A:ILE300 4.1 37.9 1.0
CG1 A:ILE304 4.1 22.6 1.0
C04 A:U1H2601 4.2 36.0 0.7
C1 A:DMS2604 4.4 52.3 0.8
CD1 A:ILE217 4.5 25.6 1.0
CB A:ILE302 4.6 31.9 1.0
C12 A:U1H2601 4.6 40.5 0.7
C03 A:U1H2601 4.9 34.9 0.7

Fluorine binding site 2 out of 6 in 7qmm

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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 14)


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

b:48.7
occ:0.68
 F09 A:U1H2601 0.0 48.7 0.7
C07 A:U1H2601 1.4 50.9 0.7
F08 A:U1H2601 2.2 52.4 0.7
F10 A:U1H2601 2.2 54.8 0.7
C06 A:U1H2601 2.4 43.3 0.7
C11 A:U1H2601 2.7 45.7 0.7
C1 A:DMS2604 3.2 52.3 0.8
CA A:GLY80 3.4 51.6 1.0
C05 A:U1H2601 3.6 42.2 0.7
CG2 A:ILE300 3.8 37.9 1.0
C12 A:U1H2601 4.1 40.5 0.7
N A:GLY80 4.2 47.6 1.0
CD1 A:ILE304 4.3 31.6 1.0
C A:GLY80 4.3 51.7 1.0
O A:GLY80 4.5 54.5 1.0
S A:DMS2604 4.7 66.0 0.8
C04 A:U1H2601 4.8 36.0 0.7
CG2 A:ILE302 4.8 36.4 1.0
C03 A:U1H2601 4.9 34.9 0.7

Fluorine binding site 3 out of 6 in 7qmm

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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 14)


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

b:54.8
occ:0.68
 F10 A:U1H2601 0.0 54.8 0.7
C07 A:U1H2601 1.4 50.9 0.7
F08 A:U1H2601 2.2 52.4 0.7
F09 A:U1H2601 2.2 48.7 0.7
C06 A:U1H2601 2.3 43.3 0.7
C05 A:U1H2601 2.9 42.2 0.7
C11 A:U1H2601 3.4 45.7 0.7
C1 A:DMS2605 4.0 46.9 0.7
C04 A:U1H2601 4.2 36.0 0.7
CZ A:PHE194 4.5 32.7 1.0
CG2 A:ILE302 4.5 36.4 1.0
C12 A:U1H2601 4.6 40.5 0.7
CA A:GLY80 4.6 51.6 1.0
C03 A:U1H2601 4.9 34.9 0.7
N A:GLY80 5.0 47.6 1.0
CE2 A:PHE194 5.0 32.2 1.0

Fluorine binding site 4 out of 6 in 7qmm

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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 14)


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

b:49.9
occ:0.68
 F08 A:U1H2606 0.0 49.9 0.7
C07 A:U1H2606 1.4 46.0 0.7
F10 A:U1H2606 2.2 47.5 0.7
F09 A:U1H2606 2.2 46.4 0.7
C06 A:U1H2606 2.3 40.4 0.7
C05 A:U1H2606 2.8 39.3 0.7
C11 A:U1H2606 3.5 40.7 0.7
OD1 A:ASP119 3.6 55.7 1.0
C1 A:DMS2603 4.0 31.7 0.6
C04 A:U1H2606 4.1 36.0 0.7
O A:HOH2710 4.2 48.5 1.0
C2 A:DMS2603 4.6 44.3 0.6
CD1 A:ILE122 4.6 29.1 1.0
CG A:ASP119 4.6 50.9 1.0
C12 A:U1H2606 4.6 38.6 0.7
S A:DMS2603 4.9 37.3 0.6
C03 A:U1H2606 4.9 35.7 0.7

Fluorine binding site 5 out of 6 in 7qmm

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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 14)


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

b:46.4
occ:0.68
 F09 A:U1H2606 0.0 46.4 0.7
C07 A:U1H2606 1.4 46.0 0.7
F10 A:U1H2606 2.2 47.5 0.7
F08 A:U1H2606 2.2 49.9 0.7
C06 A:U1H2606 2.4 40.4 0.7
C11 A:U1H2606 2.7 40.7 0.7
C05 A:U1H2606 3.6 39.3 0.7
OG A:SER83 3.7 50.0 1.0
OG A:SER115 3.7 41.0 1.0
OD2 A:ASP81 3.8 47.6 1.0
CB A:SER115 3.9 41.7 1.0
C12 A:U1H2606 4.1 38.6 0.7
O A:SER115 4.3 37.2 1.0
CE1 A:PHE116 4.4 36.2 1.0
C2 A:DMS2603 4.5 44.3 0.6
C A:SER115 4.5 38.5 1.0
CD1 A:PHE116 4.7 34.0 1.0
CB A:SER83 4.7 41.4 1.0
OD1 A:ASP119 4.7 55.7 1.0
C04 A:U1H2606 4.7 36.0 0.7
O A:HOH2783 4.8 49.0 1.0
CZ A:PHE116 4.8 35.5 1.0
CA A:SER115 4.8 39.9 1.0
CG A:ASP81 4.8 48.7 1.0
C03 A:U1H2606 4.9 35.7 0.7

Fluorine binding site 6 out of 6 in 7qmm

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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 14)


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

b:47.5
occ:0.68
 F10 A:U1H2606 0.0 47.5 0.7
C07 A:U1H2606 1.4 46.0 0.7
F09 A:U1H2606 2.2 46.4 0.7
F08 A:U1H2606 2.2 49.9 0.7
C06 A:U1H2606 2.4 40.4 0.7
C05 A:U1H2606 3.1 39.3 0.7
CE1 A:PHE116 3.2 36.2 1.0
CD1 A:PHE116 3.3 34.0 1.0
C11 A:U1H2606 3.3 40.7 0.7
OD1 A:ASP119 3.9 55.7 1.0
O A:SER115 4.1 37.2 1.0
CZ A:PHE116 4.2 35.5 1.0
CG A:PHE116 4.3 33.8 1.0
C04 A:U1H2606 4.3 36.0 0.7
C12 A:U1H2606 4.5 38.6 0.7
CA A:PHE116 4.5 35.4 1.0
CD1 A:ILE122 4.5 29.1 1.0
CG A:ASP119 4.6 50.9 1.0
C A:SER115 4.6 38.5 1.0
CB A:ASP119 4.6 38.5 1.0
O A:HOH2822 4.6 31.6 1.0
N A:PHE116 4.8 37.0 1.0
OG A:SER115 4.9 41.0 1.0
C03 A:U1H2606 4.9 35.7 0.7
CB A:PHE116 5.0 33.9 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 11:36:20 2024

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