Atomistry » Fluorine » PDB 7qm5-7qr9 » 7qmv
Atomistry »
  Fluorine »
    PDB 7qm5-7qr9 »
      7qmv »

Fluorine in PDB 7qmv: Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5)

Enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5)

All present enzymatic activity of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5):
3.4.23.22;

Protein crystallography data

The structure of Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5), PDB code: 7qmv 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 (°) 45.92, 74.125, 53.59, 90, 109.88, 90
R / Rfree (%) 16.6 / 18.9

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 7qmv

Go back to Fluorine Binding Sites List in 7qmv
Fluorine binding site 1 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5)


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

b:55.4
occ:0.66
 F08 A:U1H2601 0.0 55.4 0.7
C07 A:U1H2601 1.4 56.8 0.7
F10 A:U1H2601 2.2 60.3 0.7
F09 A:U1H2601 2.2 53.0 0.7
C06 A:U1H2601 2.3 46.4 0.7
C05 A:U1H2601 2.7 46.2 0.7
CG2 A:ILE302 3.1 34.3 1.0
C11 A:U1H2601 3.6 52.2 0.7
CD1 A:ILE304 3.8 28.4 1.0
C04 A:U1H2601 4.0 40.5 0.7
CG2 A:ILE300 4.3 40.2 1.0
CG1 A:ILE304 4.4 20.0 1.0
CD1 A:ILE302 4.4 47.8 1.0
CD1 A:ILE217 4.5 25.1 1.0
CB A:ILE302 4.5 31.7 1.0
C12 A:U1H2601 4.7 45.3 0.7
CZ A:PHE194 4.8 34.1 1.0
C03 A:U1H2601 4.9 38.9 0.7
CG1 A:ILE302 4.9 38.0 1.0

Fluorine binding site 2 out of 6 in 7qmv

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


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

b:53.0
occ:0.66
 F09 A:U1H2601 0.0 53.0 0.7
C07 A:U1H2601 1.4 56.8 0.7
F10 A:U1H2601 2.2 60.3 0.7
F08 A:U1H2601 2.2 55.4 0.7
C06 A:U1H2601 2.4 46.4 0.7
C11 A:U1H2601 2.8 52.2 0.7
C05 A:U1H2601 3.6 46.2 0.7
CG2 A:ILE300 3.7 40.2 1.0
CA A:GLY80 3.7 53.8 1.0
CD1 A:ILE304 3.9 28.4 1.0
O A:DMS2604 4.0 51.7 0.6
C12 A:U1H2601 4.2 45.3 0.7
S A:DMS2604 4.2 51.2 0.6
C1 A:DMS2604 4.5 40.6 0.6
CG2 A:ILE302 4.5 34.3 1.0
N A:GLY80 4.5 49.3 1.0
C A:GLY80 4.6 58.4 1.0
C04 A:U1H2601 4.7 40.5 0.7
O A:GLY80 4.9 51.2 1.0
C03 A:U1H2601 4.9 38.9 0.7
CB A:ILE300 5.0 37.5 1.0

Fluorine binding site 3 out of 6 in 7qmv

Go back to Fluorine Binding Sites List in 7qmv
Fluorine binding site 3 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5)


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

b:60.3
occ:0.66
 F10 A:U1H2601 0.0 60.3 0.7
C07 A:U1H2601 1.4 56.8 0.7
F08 A:U1H2601 2.2 55.4 0.7
F09 A:U1H2601 2.2 53.0 0.7
C06 A:U1H2601 2.4 46.4 0.7
C11 A:U1H2601 3.1 52.2 0.7
C05 A:U1H2601 3.3 46.2 0.7
CA A:GLY80 4.3 53.8 1.0
C12 A:U1H2601 4.4 45.3 0.7
C04 A:U1H2601 4.5 40.5 0.7
N A:GLY80 4.7 49.3 1.0
CG2 A:ILE302 4.7 34.3 1.0
C2 A:DMS2605 4.8 45.2 0.7
CZ A:PHE194 4.9 34.1 1.0
C03 A:U1H2601 4.9 38.9 0.7

Fluorine binding site 4 out of 6 in 7qmv

Go back to Fluorine Binding Sites List in 7qmv
Fluorine binding site 4 out of 6 in the Endothiapepsin in Complex with Compound TL00150 at Room-Temperature (Temperature Ramping Up Structure 5)


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

b:50.5
occ:0.73
 F08 A:U1H2606 0.0 50.5 0.7
C07 A:U1H2606 1.4 46.4 0.7
F09 A:U1H2606 2.2 48.9 0.7
F10 A:U1H2606 2.2 47.7 0.7
C06 A:U1H2606 2.4 36.4 0.7
C05 A:U1H2606 3.0 38.2 0.7
C11 A:U1H2606 3.3 40.8 0.7
OD1 A:ASP119 3.5 61.6 1.0
C1 A:DMS2603 4.0 32.4 0.7
C2 A:DMS2603 4.2 38.9 0.7
C04 A:U1H2606 4.3 36.8 0.7
CG A:ASP119 4.5 57.4 1.0
C12 A:U1H2606 4.5 38.9 0.7
S A:DMS2603 4.7 36.8 0.7
C03 A:U1H2606 4.9 35.5 0.7
O A:HOH2792 5.0 49.7 1.0

Fluorine binding site 5 out of 6 in 7qmv

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


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

b:48.9
occ:0.73
 F09 A:U1H2606 0.0 48.9 0.7
C07 A:U1H2606 1.4 46.4 0.7
F08 A:U1H2606 2.2 50.5 0.7
F10 A:U1H2606 2.2 47.7 0.7
C06 A:U1H2606 2.4 36.4 0.7
C11 A:U1H2606 2.7 40.8 0.7
OG A:SER115 3.4 44.6 1.0
C05 A:U1H2606 3.6 38.2 0.7
CB A:SER115 3.7 45.7 1.0
OG A:SER83 3.7 52.7 1.0
O A:SER115 3.9 38.2 1.0
OD1 A:ASP119 3.9 61.6 1.0
CE1 A:PHE116 4.0 37.5 1.0
C A:SER115 4.0 41.0 1.0
CD1 A:PHE116 4.1 35.0 1.0
C12 A:U1H2606 4.1 38.9 0.7
OD2 A:ASP81 4.2 52.0 1.0
CZ A:PHE116 4.4 34.8 1.0
N A:PHE116 4.4 35.1 1.0
CA A:SER115 4.5 40.7 1.0
CB A:SER83 4.6 44.6 1.0
CG A:PHE116 4.6 33.1 1.0
O A:HOH2792 4.7 49.7 1.0
C04 A:U1H2606 4.8 36.8 0.7
CA A:PHE116 4.8 35.2 1.0
C03 A:U1H2606 4.9 35.5 0.7
CE2 A:PHE116 5.0 38.3 1.0
C2 A:DMS2603 5.0 38.9 0.7

Fluorine binding site 6 out of 6 in 7qmv

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


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

b:47.7
occ:0.73
 F10 A:U1H2606 0.0 47.7 0.7
C07 A:U1H2606 1.4 46.4 0.7
F08 A:U1H2606 2.2 50.5 0.7
F09 A:U1H2606 2.2 48.9 0.7
C06 A:U1H2606 2.4 36.4 0.7
C05 A:U1H2606 2.8 38.2 0.7
OD1 A:ASP119 3.4 61.6 1.0
C11 A:U1H2606 3.5 40.8 0.7
CD1 A:PHE116 3.6 35.0 1.0
CE1 A:PHE116 3.7 37.5 1.0
CD1 A:ILE122 3.9 28.1 1.0
CG A:ASP119 4.1 57.4 1.0
C04 A:U1H2606 4.2 36.8 0.7
O A:SER115 4.4 38.2 1.0
CB A:ASP119 4.4 41.6 1.0
C12 A:U1H2606 4.6 38.9 0.7
O A:HOH2826 4.7 31.6 1.0
CG A:PHE116 4.7 33.1 1.0
CZ A:PHE116 4.7 34.8 1.0
CA A:PHE116 4.8 35.2 1.0
C A:SER115 4.9 41.0 1.0
C03 A:U1H2606 4.9 35.5 0.7

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 11:42:21 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy