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Fluorine in PDB 5lwu: Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177

Enzymatic activity of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177

All present enzymatic activity of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177:
3.4.23.22;

Protein crystallography data

The structure of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177, PDB code: 5lwu was solved by J.Schiebel, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.77 / 1.11
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 45.325, 73.340, 53.063, 90.00, 109.86, 90.00
R / Rfree (%) 12.3 / 14.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 (pdb code 5lwu). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177, PDB code: 5lwu:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 5lwu

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Fluorine binding site 1 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:15.8
occ:0.40
F1 A:TFA403 0.0 15.8 0.4
C1 A:TFA403 0.4 46.2 0.6
C2 A:TFA403 1.4 14.0 0.4
O A:TFA403 1.4 46.1 0.6
OXT A:TFA403 1.4 46.0 0.6
C2 A:TFA403 1.4 46.3 0.6
F1 A:TFA403 2.1 46.5 0.6
F2 A:TFA403 2.1 46.0 0.6
F2 A:TFA403 2.2 12.2 0.4
F3 A:TFA403 2.2 14.1 0.4
C1 A:TFA403 2.4 14.1 0.4
F3 A:TFA403 2.5 46.3 0.6
O A:TFA403 3.1 15.2 0.4
OXT A:TFA403 3.1 13.4 0.4
HG23 A:VAL252 3.2 13.8 1.0
CE A:LYS243 3.4 20.8 1.0
HG A:SER289 3.5 14.6 0.8
HG A:SER289 3.5 10.6 0.2
HG21 A:VAL252 3.6 13.8 1.0
OG A:SER289 3.6 8.8 0.2
OG A:SER289 3.6 12.1 0.8
O A:HOH546 3.7 30.3 1.0
HB2 A:SER289 3.8 10.2 0.2
CG2 A:VAL252 3.8 11.5 1.0
HB3 A:SER289 3.9 12.1 0.8
HG2 A:LYS243 3.9 18.9 1.0
O A:HOH526 3.9 39.4 1.0
HD3 A:LYS243 4.2 23.0 1.0
CB A:SER289 4.3 8.5 0.2
CB A:SER289 4.3 10.1 0.8
CD A:LYS243 4.3 19.2 1.0
HB A:VAL252 4.4 12.0 1.0
HG22 A:VAL252 4.5 13.8 1.0
CG A:LYS243 4.5 15.8 1.0
O A:GLY241 4.6 12.5 1.0
HA A:SER289 4.6 10.0 0.2
HA A:SER289 4.6 10.3 0.8
CB A:VAL252 4.8 10.0 1.0
HA A:PHE253 4.8 9.7 1.0
HG3 A:LYS243 4.9 18.9 1.0
HD3 A:PRO254 5.0 12.4 1.0

Fluorine binding site 2 out of 9 in 5lwu

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Fluorine binding site 2 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:46.5
occ:0.60
F1 A:TFA403 0.0 46.5 0.6
F3 A:TFA403 0.4 14.1 0.4
C2 A:TFA403 1.2 14.0 0.4
C2 A:TFA403 1.4 46.3 0.6
C1 A:TFA403 2.1 14.1 0.4
F1 A:TFA403 2.1 15.8 0.4
F2 A:TFA403 2.2 46.0 0.6
F3 A:TFA403 2.2 46.3 0.6
F2 A:TFA403 2.3 12.2 0.4
C1 A:TFA403 2.4 46.2 0.6
O A:TFA403 2.4 15.2 0.4
OXT A:TFA403 2.7 46.0 0.6
HD3 A:PRO254 2.8 12.4 1.0
O A:GLY241 2.9 12.5 1.0
O A:HOH546 3.0 30.3 1.0
HA A:PHE253 3.1 9.7 1.0
OXT A:TFA403 3.2 13.4 0.4
HG3 A:PRO254 3.3 13.6 1.0
O A:TFA403 3.5 46.1 0.6
HG23 A:VAL252 3.5 13.8 1.0
CD A:PRO254 3.5 10.3 1.0
N A:PRO254 3.5 9.1 1.0
C A:PHE253 3.6 8.1 1.0
CA A:PHE253 3.7 8.1 1.0
HA A:ALA242 3.8 11.6 1.0
HG2 A:LYS243 3.8 18.9 1.0
CG A:PRO254 3.9 11.3 1.0
C A:GLY241 3.9 11.0 1.0
HA A:PRO254 4.0 11.6 1.0
N A:PHE253 4.1 8.1 1.0
O A:VAL252 4.2 9.2 1.0
CA A:PRO254 4.3 9.7 1.0
O A:PHE253 4.3 8.2 1.0
C A:VAL252 4.3 8.3 1.0
HD2 A:PRO254 4.4 12.4 1.0
CG2 A:VAL252 4.4 11.5 1.0
HA3 A:GLY241 4.4 14.2 1.0
H A:PHE253 4.5 9.7 1.0
HG21 A:VAL252 4.6 13.8 1.0
CA A:ALA242 4.6 9.6 1.0
HD3 A:LYS243 4.6 23.0 1.0
OG A:SER289 4.6 8.8 0.2
CE A:LYS243 4.6 20.8 1.0
HG2 A:PRO254 4.6 13.6 1.0
N A:ALA242 4.6 9.6 1.0
CB A:PRO254 4.6 11.3 1.0
H A:LYS243 4.7 12.9 1.0
HB A:VAL252 4.7 12.0 1.0
CA A:GLY241 4.7 11.8 1.0
CG A:LYS243 4.7 15.8 1.0
HA A:SER289 4.8 10.0 0.2
HA A:SER289 4.8 10.3 0.8
HG A:SER289 4.8 10.6 0.2
HB3 A:SER289 4.8 12.1 0.8
HB3 A:PRO254 4.8 13.5 1.0
OG A:SER289 4.9 12.1 0.8
CD A:LYS243 4.9 19.2 1.0
N A:LYS243 5.0 10.7 1.0
HA2 A:GLY241 5.0 14.2 1.0

Fluorine binding site 3 out of 9 in 5lwu

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Fluorine binding site 3 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:12.2
occ:0.40
F2 A:TFA403 0.0 12.2 0.4
F2 A:TFA403 0.1 46.0 0.6
C2 A:TFA403 1.3 14.0 0.4
C2 A:TFA403 1.4 46.3 0.6
F3 A:TFA403 2.2 14.1 0.4
F1 A:TFA403 2.2 15.8 0.4
F3 A:TFA403 2.2 46.3 0.6
F1 A:TFA403 2.3 46.5 0.6
C1 A:TFA403 2.3 14.1 0.4
C1 A:TFA403 2.4 46.2 0.6
OG A:SER289 2.4 8.8 0.2
OXT A:TFA403 2.6 13.4 0.4
HB3 A:SER289 2.6 12.1 0.8
O A:TFA403 2.7 46.1 0.6
HG A:SER289 2.8 10.6 0.2
HA A:SER289 2.9 10.0 0.2
HA A:SER289 2.9 10.3 0.8
HG23 A:VAL252 3.0 13.8 1.0
HB A:VAL252 3.1 12.0 1.0
HB2 A:SER289 3.1 10.2 0.2
CB A:SER289 3.2 8.5 0.2
CB A:SER289 3.2 10.1 0.8
OG A:SER289 3.2 12.1 0.8
O A:PHE253 3.2 8.2 1.0
C A:PHE253 3.3 8.1 1.0
H A:PHE253 3.4 9.7 1.0
N A:PHE253 3.4 8.1 1.0
HG A:SER289 3.4 14.6 0.8
CA A:SER289 3.5 8.3 0.2
O A:TFA403 3.5 15.2 0.4
CA A:SER289 3.5 8.6 0.8
OXT A:TFA403 3.5 46.0 0.6
HA A:PHE253 3.5 9.7 1.0
HG21 A:VAL252 3.6 13.8 1.0
H A:CYS290 3.6 9.8 1.0
CG2 A:VAL252 3.6 11.5 1.0
CA A:PHE253 3.6 8.1 1.0
HA A:PRO254 3.7 11.6 1.0
N A:PRO254 3.8 9.1 1.0
CB A:VAL252 3.8 10.0 1.0
C A:VAL252 3.9 8.3 1.0
HB3 A:SER289 4.1 10.2 0.2
HB2 A:SER289 4.1 12.1 0.8
N A:CYS290 4.1 8.2 1.0
HD3 A:PRO254 4.2 12.4 1.0
C A:SER289 4.2 8.3 0.2
CA A:PRO254 4.2 9.7 1.0
C A:SER289 4.3 8.4 0.8
O A:VAL252 4.4 9.2 1.0
CA A:VAL252 4.5 8.7 1.0
O A:HOH526 4.5 39.4 1.0
HG22 A:VAL252 4.5 13.8 1.0
CD A:PRO254 4.5 10.3 1.0
HG3 A:PRO254 4.6 13.6 1.0
N A:SER289 4.7 8.4 0.2
N A:SER289 4.7 8.2 0.8
O A:CYS290 4.7 8.8 1.0
HG2 A:LYS243 4.8 18.9 1.0
O A:SER288 4.9 9.9 1.0
HA A:VAL252 4.9 10.5 1.0
HG11 A:VAL252 5.0 13.4 1.0

Fluorine binding site 4 out of 9 in 5lwu

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Fluorine binding site 4 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:46.0
occ:0.60
F2 A:TFA403 0.0 46.0 0.6
F2 A:TFA403 0.1 12.2 0.4
C2 A:TFA403 1.3 14.0 0.4
C2 A:TFA403 1.4 46.3 0.6
F3 A:TFA403 2.1 14.1 0.4
F1 A:TFA403 2.1 15.8 0.4
F1 A:TFA403 2.2 46.5 0.6
F3 A:TFA403 2.2 46.3 0.6
C1 A:TFA403 2.3 14.1 0.4
C1 A:TFA403 2.4 46.2 0.6
OG A:SER289 2.4 8.8 0.2
OXT A:TFA403 2.6 13.4 0.4
HB3 A:SER289 2.7 12.1 0.8
O A:TFA403 2.7 46.1 0.6
HG A:SER289 2.8 10.6 0.2
HA A:SER289 2.9 10.0 0.2
HA A:SER289 2.9 10.3 0.8
HG23 A:VAL252 3.0 13.8 1.0
HB A:VAL252 3.1 12.0 1.0
HB2 A:SER289 3.1 10.2 0.2
OG A:SER289 3.2 12.1 0.8
CB A:SER289 3.2 8.5 0.2
CB A:SER289 3.2 10.1 0.8
O A:PHE253 3.3 8.2 1.0
C A:PHE253 3.3 8.1 1.0
H A:PHE253 3.4 9.7 1.0
HG A:SER289 3.4 14.6 0.8
N A:PHE253 3.4 8.1 1.0
O A:TFA403 3.4 15.2 0.4
OXT A:TFA403 3.5 46.0 0.6
CA A:SER289 3.5 8.3 0.2
CA A:SER289 3.5 8.6 0.8
HG21 A:VAL252 3.6 13.8 1.0
HA A:PHE253 3.6 9.7 1.0
CG2 A:VAL252 3.6 11.5 1.0
H A:CYS290 3.6 9.8 1.0
CA A:PHE253 3.7 8.1 1.0
HA A:PRO254 3.7 11.6 1.0
N A:PRO254 3.8 9.1 1.0
CB A:VAL252 3.8 10.0 1.0
C A:VAL252 3.9 8.3 1.0
HB3 A:SER289 4.1 10.2 0.2
HB2 A:SER289 4.1 12.1 0.8
N A:CYS290 4.2 8.2 1.0
HD3 A:PRO254 4.2 12.4 1.0
CA A:PRO254 4.3 9.7 1.0
C A:SER289 4.3 8.3 0.2
C A:SER289 4.3 8.4 0.8
O A:VAL252 4.4 9.2 1.0
O A:HOH526 4.5 39.4 1.0
HG22 A:VAL252 4.5 13.8 1.0
CA A:VAL252 4.5 8.7 1.0
CD A:PRO254 4.5 10.3 1.0
HG3 A:PRO254 4.6 13.6 1.0
N A:SER289 4.7 8.4 0.2
N A:SER289 4.7 8.2 0.8
O A:CYS290 4.8 8.8 1.0
HG2 A:LYS243 4.8 18.9 1.0
O A:SER288 4.9 9.9 1.0
HA A:VAL252 4.9 10.5 1.0

Fluorine binding site 5 out of 9 in 5lwu

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Fluorine binding site 5 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:14.1
occ:0.40
F3 A:TFA403 0.0 14.1 0.4
F1 A:TFA403 0.4 46.5 0.6
C2 A:TFA403 1.4 14.0 0.4
C2 A:TFA403 1.5 46.3 0.6
F2 A:TFA403 2.1 46.0 0.6
F2 A:TFA403 2.2 12.2 0.4
F1 A:TFA403 2.2 15.8 0.4
C1 A:TFA403 2.4 14.1 0.4
F3 A:TFA403 2.5 46.3 0.6
C1 A:TFA403 2.5 46.2 0.6
HA A:PHE253 2.8 9.7 1.0
HD3 A:PRO254 2.8 12.4 1.0
O A:TFA403 2.8 15.2 0.4
O A:GLY241 2.9 12.5 1.0
OXT A:TFA403 2.9 46.0 0.6
HG23 A:VAL252 3.2 13.8 1.0
O A:HOH546 3.3 30.3 1.0
CA A:PHE253 3.4 8.1 1.0
OXT A:TFA403 3.4 13.4 0.4
C A:PHE253 3.5 8.1 1.0
CD A:PRO254 3.5 10.3 1.0
N A:PRO254 3.5 9.1 1.0
HG3 A:PRO254 3.5 13.6 1.0
O A:TFA403 3.5 46.1 0.6
HA A:ALA242 3.5 11.6 1.0
HG2 A:LYS243 3.6 18.9 1.0
N A:PHE253 3.7 8.1 1.0
O A:VAL252 3.8 9.2 1.0
C A:GLY241 3.9 11.0 1.0
C A:VAL252 3.9 8.3 1.0
CG A:PRO254 4.0 11.3 1.0
CG2 A:VAL252 4.1 11.5 1.0
HA A:PRO254 4.1 11.6 1.0
O A:PHE253 4.1 8.2 1.0
H A:PHE253 4.2 9.7 1.0
HD2 A:PRO254 4.3 12.4 1.0
CA A:PRO254 4.3 9.7 1.0
HG21 A:VAL252 4.3 13.8 1.0
CA A:ALA242 4.4 9.6 1.0
H A:LYS243 4.4 12.9 1.0
HB A:VAL252 4.4 12.0 1.0
OG A:SER289 4.5 8.8 0.2
N A:ALA242 4.5 9.6 1.0
HA3 A:GLY241 4.5 14.2 1.0
CG A:LYS243 4.6 15.8 1.0
CE A:LYS243 4.6 20.8 1.0
HD3 A:LYS243 4.6 23.0 1.0
HG A:SER289 4.7 10.6 0.2
HG22 A:VAL252 4.7 13.8 1.0
N A:LYS243 4.7 10.7 1.0
CB A:VAL252 4.7 10.0 1.0
HG2 A:PRO254 4.8 13.6 1.0
HA A:SER289 4.8 10.0 0.2
HB3 A:SER289 4.8 12.1 0.8
HA A:SER289 4.8 10.3 0.8
CB A:PRO254 4.8 11.3 1.0
CB A:PHE253 4.8 8.5 1.0
CA A:GLY241 4.8 11.8 1.0
C A:ALA242 4.8 10.7 1.0
CD A:LYS243 4.9 19.2 1.0
HB2 A:PHE253 4.9 10.2 1.0
OG A:SER289 5.0 12.1 0.8
CA A:VAL252 5.0 8.7 1.0

Fluorine binding site 6 out of 9 in 5lwu

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Fluorine binding site 6 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:46.3
occ:0.60
F3 A:TFA403 0.0 46.3 0.6
C1 A:TFA403 0.2 14.1 0.4
OXT A:TFA403 1.0 13.4 0.4
C2 A:TFA403 1.4 46.3 0.6
O A:TFA403 1.4 15.2 0.4
C2 A:TFA403 1.6 14.0 0.4
F2 A:TFA403 2.2 46.0 0.6
F1 A:TFA403 2.2 46.5 0.6
F2 A:TFA403 2.2 12.2 0.4
C1 A:TFA403 2.4 46.2 0.6
F1 A:TFA403 2.5 15.8 0.4
F3 A:TFA403 2.5 14.1 0.4
HA A:PRO254 3.0 11.6 1.0
OXT A:TFA403 3.1 46.0 0.6
O A:TFA403 3.2 46.1 0.6
HG3 A:PRO254 3.3 13.6 1.0
OG A:SER289 3.4 12.1 0.8
HA A:SER289 3.4 10.0 0.2
HA A:SER289 3.4 10.3 0.8
O A:HOH674 3.5 14.6 1.0
HB2 A:SER289 3.6 10.2 0.2
CA A:PRO254 3.7 9.7 1.0
N A:PRO254 3.7 9.1 1.0
HG A:SER289 3.8 14.6 0.8
HB3 A:PRO254 3.9 13.5 1.0
CG A:PRO254 4.0 11.3 1.0
O A:HOH546 4.0 30.3 1.0
HD3 A:PRO254 4.0 12.4 1.0
C A:PHE253 4.0 8.1 1.0
OG A:SER289 4.1 8.8 0.2
HB3 A:SER289 4.1 12.1 0.8
CB A:SER289 4.1 8.5 0.2
CB A:PRO254 4.1 11.3 1.0
CB A:SER289 4.1 10.1 0.8
CA A:SER289 4.2 8.3 0.2
CA A:SER289 4.2 8.6 0.8
CD A:PRO254 4.2 10.3 1.0
O A:PHE253 4.2 8.2 1.0
HG A:SER289 4.4 10.6 0.2
O A:SER288 4.4 9.9 1.0
HA A:PHE253 4.5 9.7 1.0
N A:SER289 4.8 8.2 0.8
N A:SER289 4.8 8.4 0.2
CA A:PHE253 4.8 8.1 1.0
HG2 A:PRO254 4.9 13.6 1.0
HG23 A:VAL252 4.9 13.8 1.0
H A:CYS255 4.9 10.6 1.0
O A:GLY241 4.9 12.5 1.0
H A:CYS290 4.9 9.8 1.0
C A:SER288 4.9 8.6 1.0

Fluorine binding site 7 out of 9 in 5lwu

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Fluorine binding site 7 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:25.6
occ:0.62
F1 A:TFA404 0.0 25.6 0.6
C2 A:TFA404 1.4 25.6 0.6
F2 A:TFA404 2.2 25.6 0.6
F3 A:TFA404 2.2 27.4 0.6
C1 A:TFA404 2.3 23.9 0.6
HA A:ASP146 2.6 15.1 1.0
O A:TFA404 2.8 23.0 0.6
HB2 A:ASP146 3.0 17.4 1.0
HD1 A:PHE145 3.2 15.2 1.0
CA A:ASP146 3.2 12.6 1.0
OXT A:TFA404 3.3 23.4 0.6
CB A:ASP146 3.4 14.5 1.0
O A:HOH537 3.5 18.7 1.0
CG A:ASP146 3.5 18.0 1.0
CD1 A:PHE145 3.5 12.7 1.0
CD A:LYS149 3.5 17.4 0.5
N A:ASP146 3.6 11.1 1.0
OD1 A:ASP146 3.6 20.9 1.0
O A:HOH654 3.7 15.7 0.4
H A:ASP146 3.7 13.3 1.0
HE1 A:PHE145 3.7 16.6 1.0
CE1 A:PHE145 3.9 13.8 1.0
CD A:LYS149 4.2 19.2 0.5
C A:PHE145 4.2 10.5 1.0
OD2 A:ASP146 4.2 18.8 1.0
HB2 A:LYS149 4.3 20.6 0.5
HG1 A:THR143 4.3 13.9 1.0
HB3 A:PHE145 4.3 12.6 1.0
HG2 A:LYS149 4.3 20.2 0.5
HB3 A:ASP146 4.3 17.4 1.0
CG A:PHE145 4.4 10.8 1.0
O A:PHE145 4.5 11.2 1.0
CG A:LYS149 4.5 16.8 0.5
HB3 A:LYS149 4.6 19.2 0.5
OG1 A:THR143 4.6 11.6 1.0
C A:ASP146 4.6 12.5 1.0
HD2 A:PHE130 4.6 16.2 1.0
CB A:PHE145 4.8 10.5 1.0
CZ A:PHE145 4.9 13.3 1.0
HA A:PHE130 5.0 13.1 1.0
O A:ASP146 5.0 14.0 1.0

Fluorine binding site 8 out of 9 in 5lwu

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Fluorine binding site 8 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:25.6
occ:0.62
F2 A:TFA404 0.0 25.6 0.6
C2 A:TFA404 1.4 25.6 0.6
F1 A:TFA404 2.2 25.6 0.6
F3 A:TFA404 2.2 27.4 0.6
C1 A:TFA404 2.4 23.9 0.6
O A:TFA404 2.9 23.0 0.6
HD1 A:PHE145 2.9 15.2 1.0
O A:HOH537 3.1 18.7 1.0
HE1 A:PHE145 3.2 16.6 1.0
HD2 A:PHE130 3.2 16.2 1.0
HE2 A:PHE130 3.3 15.8 1.0
OXT A:TFA404 3.4 23.4 0.6
CD2 A:PHE130 3.5 13.5 1.0
CE2 A:PHE130 3.5 13.2 1.0
O A:HOH654 3.5 15.7 0.4
HZ2 A:TRP195 3.6 12.5 1.0
CD1 A:PHE145 3.6 12.7 1.0
CE1 A:PHE145 3.7 13.8 1.0
HA A:PHE130 3.7 13.1 1.0
CZ2 A:TRP195 4.2 10.4 1.0
CG A:PHE130 4.4 11.9 1.0
CZ A:PHE130 4.4 12.8 1.0
HB2 A:ASP146 4.5 17.4 1.0
HA3 A:GLY319 4.5 17.1 1.0
HH2 A:TRP195 4.6 12.4 1.0
O A:ALA129 4.6 10.6 1.0
CA A:PHE130 4.7 10.9 1.0
HG1 A:THR143 4.7 13.9 1.0
HA A:ASP146 4.7 15.1 1.0
HB3 A:PHE145 4.7 12.6 1.0
CH2 A:TRP195 4.8 10.3 1.0
HZ A:PHE130 4.8 15.3 1.0
HA2 A:GLY319 4.8 17.1 1.0
H A:SER131 4.8 13.5 1.0
CG A:PHE145 4.8 10.8 1.0
CZ A:PHE145 5.0 13.3 1.0

Fluorine binding site 9 out of 9 in 5lwu

Go back to Fluorine Binding Sites List in 5lwu
Fluorine binding site 9 out of 9 in the Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure Resulting From An Endothiapepsin Crystal Soaked with A Dimeric Derivative of Fragment 177 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:27.4
occ:0.62
F3 A:TFA404 0.0 27.4 0.6
C2 A:TFA404 1.4 25.6 0.6
F2 A:TFA404 2.2 25.6 0.6
F1 A:TFA404 2.2 25.6 0.6
C1 A:TFA404 2.4 23.9 0.6
OXT A:TFA404 2.7 23.4 0.6
HE2 A:PHE130 3.3 15.8 1.0
HD2 A:PHE130 3.5 16.2 1.0
O A:TFA404 3.5 23.0 0.6
O A:HOH654 3.6 15.7 0.4
CD A:LYS149 3.9 17.4 0.5
CE2 A:PHE130 4.0 13.2 1.0
HE1 A:PHE145 4.0 16.6 1.0
CD2 A:PHE130 4.0 13.5 1.0
HA3 A:GLY319 4.2 17.1 1.0
CD A:LYS149 4.2 19.2 0.5
HA2 A:GLY319 4.4 17.1 1.0
O A:GLY319 4.4 17.9 1.0
HD1 A:PHE145 4.5 15.2 1.0
HA A:ASP146 4.5 15.1 1.0
CE1 A:PHE145 4.6 13.8 1.0
HG3 A:PRO323 4.6 18.6 1.0
CA A:GLY319 4.7 14.2 1.0
OD1 A:ASP146 4.7 20.9 1.0
CD1 A:PHE145 4.8 12.7 1.0
O A:HOH796 4.9 45.4 1.0
CG A:ASP146 4.9 18.0 1.0
HB2 A:ASP146 4.9 17.4 1.0
O A:HOH537 5.0 18.7 1.0
C A:GLY319 5.0 16.2 1.0

Reference:

J.Cramer, J.Schiebel, T.Wulsdorf, K.Grohe, E.E.Najbauer, F.R.Ehrmann, N.Radeva, N.Zitzer, U.Linne, R.Linser, A.Heine, G.Klebe. A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch Out For the Red Herring. Angew. Chem. Int. Ed. Engl. V. 56 1908 2017.
ISSN: ESSN 1521-3773
PubMed: 28097765
DOI: 10.1002/ANIE.201609824
Page generated: Thu Aug 1 11:31:17 2024

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