Fluorine in PDB 7qmr: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 1)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 1)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 1):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 1), PDB code: 7qmr 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) 37.26 / 1.79
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.848, 74.166, 53.645, 90, 109.99, 90
R / Rfree (%) 17.4 / 20

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmr

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


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

b:42.4
occ:0.61
 F08 A:U1H2601 0.0 42.4 0.6
C07 A:U1H2601 1.4 42.8 0.6
F10 A:U1H2601 2.2 45.2 0.6
F09 A:U1H2601 2.3 42.9 0.6
C06 A:U1H2601 2.3 36.6 0.6
C05 A:U1H2601 2.7 35.3 0.6
CG2 A:ILE302 3.0 33.9 1.0
C11 A:U1H2601 3.6 38.9 0.6
CD1 A:ILE304 3.8 28.5 1.0
C04 A:U1H2601 4.0 30.9 0.6
CG1 A:ILE304 4.3 21.9 1.0
CD1 A:ILE217 4.4 23.4 1.0
CG2 A:ILE300 4.4 35.3 1.0
CD1 A:ILE302 4.4 33.4 1.0
CB A:ILE302 4.4 28.6 1.0
C12 A:U1H2601 4.7 34.8 0.6
CZ A:PHE194 4.7 28.9 1.0
CG1 A:ILE302 4.8 29.0 1.0
C03 A:U1H2601 4.9 31.2 0.6
CE2 A:PHE194 5.0 27.8 1.0

Fluorine binding site 2 out of 6 in 7qmr

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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 1)


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

b:42.9
occ:0.61
 F09 A:U1H2601 0.0 42.9 0.6
C07 A:U1H2601 1.4 42.8 0.6
F10 A:U1H2601 2.2 45.2 0.6
F08 A:U1H2601 2.3 42.4 0.6
C06 A:U1H2601 2.4 36.6 0.6
C11 A:U1H2601 2.8 38.9 0.6
C05 A:U1H2601 3.5 35.3 0.6
CG2 A:ILE300 3.6 35.3 1.0
CD1 A:ILE304 3.8 28.5 1.0
O A:DMS2604 3.9 48.7 0.7
CA A:GLY80 3.9 40.6 1.0
C12 A:U1H2601 4.2 34.8 0.6
S A:DMS2604 4.2 52.1 0.7
CG2 A:ILE302 4.4 33.9 1.0
C1 A:DMS2604 4.4 35.6 0.7
N A:GLY80 4.6 38.1 1.0
C04 A:U1H2601 4.7 30.9 0.6
C A:GLY80 4.7 42.7 1.0
CG1 A:ILE304 4.9 21.9 1.0
C03 A:U1H2601 4.9 31.2 0.6
CB A:ILE300 5.0 32.8 1.0
O A:GLY80 5.0 43.4 1.0

Fluorine binding site 3 out of 6 in 7qmr

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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 1)


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

b:45.2
occ:0.61
 F10 A:U1H2601 0.0 45.2 0.6
C07 A:U1H2601 1.4 42.8 0.6
F08 A:U1H2601 2.2 42.4 0.6
F09 A:U1H2601 2.2 42.9 0.6
C06 A:U1H2601 2.4 36.6 0.6
C11 A:U1H2601 3.1 38.9 0.6
C05 A:U1H2601 3.3 35.3 0.6
CA A:GLY80 4.3 40.6 1.0
C12 A:U1H2601 4.3 34.8 0.6
C04 A:U1H2601 4.5 30.9 0.6
CG2 A:ILE302 4.5 33.9 1.0
N A:GLY80 4.7 38.1 1.0
CZ A:PHE194 4.9 28.9 1.0
C03 A:U1H2601 4.9 31.2 0.6
C1 A:DMS2605 5.0 42.4 0.7

Fluorine binding site 4 out of 6 in 7qmr

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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 1)


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

b:39.1
occ:0.78
 F08 A:U1H2606 0.0 39.1 0.8
C07 A:U1H2606 1.4 36.0 0.8
F09 A:U1H2606 2.2 37.9 0.8
F10 A:U1H2606 2.2 37.8 0.8
C06 A:U1H2606 2.4 32.2 0.8
C05 A:U1H2606 3.1 31.1 0.8
OD1 A:ASP119 3.3 47.5 1.0
C11 A:U1H2606 3.4 33.0 0.8
C1 A:DMS2603 3.9 28.9 0.7
C2 A:DMS2603 4.1 34.6 0.7
C04 A:U1H2606 4.4 29.4 0.8
CG A:ASP119 4.5 42.7 1.0
C12 A:U1H2606 4.6 31.5 0.8
S A:DMS2603 4.6 33.4 0.7
C03 A:U1H2606 5.0 29.8 0.8

Fluorine binding site 5 out of 6 in 7qmr

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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 1)


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

b:37.9
occ:0.78
 F09 A:U1H2606 0.0 37.9 0.8
C07 A:U1H2606 1.4 36.0 0.8
F08 A:U1H2606 2.2 39.1 0.8
F10 A:U1H2606 2.2 37.8 0.8
C06 A:U1H2606 2.4 32.2 0.8
C11 A:U1H2606 2.7 33.0 0.8
OG A:SER115 3.5 37.2 1.0
CB A:SER115 3.6 37.4 1.0
C05 A:U1H2606 3.6 31.1 0.8
OG A:SER83 3.7 39.3 1.0
OD1 A:ASP119 3.9 47.5 1.0
CE1 A:PHE116 3.9 31.7 1.0
O A:SER115 3.9 32.8 1.0
CD1 A:PHE116 4.0 30.4 1.0
C A:SER115 4.0 33.9 1.0
C12 A:U1H2606 4.1 31.5 0.8
OD2 A:ASP81 4.2 39.2 1.0
CZ A:PHE116 4.4 30.7 1.0
N A:PHE116 4.4 30.5 1.0
CA A:SER115 4.5 38.1 1.0
CB A:SER83 4.5 36.3 1.0
CG A:PHE116 4.6 29.9 1.0
C04 A:U1H2606 4.8 29.4 0.8
CA A:PHE116 4.8 31.3 1.0
C2 A:DMS2603 4.9 34.6 0.7
C03 A:U1H2606 4.9 29.8 0.8
CE2 A:PHE116 5.0 32.2 1.0

Fluorine binding site 6 out of 6 in 7qmr

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


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

b:37.8
occ:0.78
 F10 A:U1H2606 0.0 37.8 0.8
C07 A:U1H2606 1.4 36.0 0.8
F08 A:U1H2606 2.2 39.1 0.8
F09 A:U1H2606 2.2 37.9 0.8
C06 A:U1H2606 2.3 32.2 0.8
C05 A:U1H2606 2.8 31.1 0.8
OD1 A:ASP119 3.3 47.5 1.0
C11 A:U1H2606 3.5 33.0 0.8
CD1 A:PHE116 3.6 30.4 1.0
CE1 A:PHE116 3.7 31.7 1.0
CD1 A:ILE122 3.9 27.1 1.0
CG A:ASP119 4.1 42.7 1.0
C04 A:U1H2606 4.1 29.4 0.8
CB A:ASP119 4.4 35.8 1.0
O A:SER115 4.4 32.8 1.0
C12 A:U1H2606 4.6 31.5 0.8
CG A:PHE116 4.7 29.9 1.0
O A:HOH2839 4.7 28.5 1.0
CZ A:PHE116 4.7 30.7 1.0
C03 A:U1H2606 4.9 29.8 0.8
CA A:PHE116 4.9 31.3 1.0
C A:SER115 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 11:39:54 2024

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