Fluorine in PDB 3qgj: 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal

All present enzymatic activity of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal:
3.4.21.12;

The structure of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal, PDB code: 3qgj was solved by P.Everill, G.Meinke, A.Bohm, W.Bachovchin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.10 / 1.30
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	63.936, 63.936, 316.897, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 19.2

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal (pdb code 3qgj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal, PDB code: 3qgj:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:75.8 occ:0.80 F1 A:TFA208 0.0 75.8 0.8 C2 A:TFA208 1.3 74.8 0.8 F1 A:TFA208 1.9 5.0 0.2 O A:HOH348 1.9 19.6 1.0 F2 A:TFA208 2.1 72.1 0.8 F3 A:TFA208 2.2 74.6 0.8 C1 A:TFA208 2.2 18.0 0.2 C1 A:TFA208 2.3 75.3 0.8 C2 A:TFA208 2.6 18.1 0.2 F2 A:TFA208 2.9 12.1 0.2 O A:HOH330 3.0 21.5 1.0 O A:TFA208 3.4 21.0 0.2 O A:TFA208 3.5 76.0 0.8 F3 A:TFA208 3.8 22.0 0.2 O A:HOH545 4.3 31.5 1.0

Fluorine binding site 2 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:5.0 occ:0.20 F1 A:TFA208 0.0 5.0 0.2 F2 A:TFA208 0.8 72.1 0.8 C2 A:TFA208 1.3 18.1 0.2 C2 A:TFA208 1.4 74.8 0.8 F2 A:TFA208 1.4 12.1 0.2 O A:HOH330 1.6 21.5 1.0 O A:HOH348 1.6 19.6 1.0 C1 A:TFA208 1.8 18.0 0.2 F1 A:TFA208 1.9 75.8 0.8 C1 A:TFA208 2.1 75.3 0.8 F3 A:TFA208 2.2 22.0 0.2 F3 A:TFA208 2.6 74.6 0.8 O A:TFA208 2.9 76.0 0.8 O A:TFA208 3.0 21.0 0.2 O A:HOH514 3.7 0.3 1.0 NE A:ARG46 3.7 17.7 1.0 NH2 A:ARG46 3.8 19.2 1.0 O A:HOH545 3.8 31.5 1.0 O A:HOH492 3.9 38.5 1.0 ND2 A:ASN14 4.1 23.0 1.0 CZ A:ARG46 4.2 17.0 1.0 O A:GLY49 4.8 27.9 1.0 CD A:ARG46 4.8 17.4 1.0

Fluorine binding site 3 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:72.1 occ:0.80 F2 A:TFA208 0.0 72.1 0.8 F1 A:TFA208 0.8 5.0 0.2 C2 A:TFA208 0.8 18.1 0.2 F2 A:TFA208 0.9 12.1 0.2 C2 A:TFA208 1.3 74.8 0.8 C1 A:TFA208 1.9 18.0 0.2 F3 A:TFA208 2.0 22.0 0.2 O A:HOH348 2.0 19.6 1.0 F1 A:TFA208 2.1 75.8 0.8 O A:HOH330 2.2 21.5 1.0 F3 A:TFA208 2.2 74.6 0.8 C1 A:TFA208 2.4 75.3 0.8 O A:TFA208 3.1 21.0 0.2 O A:TFA208 3.1 76.0 0.8 O A:HOH492 3.2 38.5 1.0 ND2 A:ASN14 3.8 23.0 1.0 NE A:ARG46 3.8 17.7 1.0 O A:HOH514 3.9 0.3 1.0 NH2 A:ARG46 4.2 19.2 1.0 CZ A:ARG46 4.4 17.0 1.0 O A:GLY49 4.6 27.9 1.0 O A:HOH545 4.6 31.5 1.0 CD A:ARG46 4.7 17.4 1.0 CG A:ASN14 4.9 21.0 1.0

Fluorine binding site 4 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:12.1 occ:0.20 F2 A:TFA208 0.0 12.1 0.2 F2 A:TFA208 0.9 72.1 0.8 C2 A:TFA208 1.3 18.1 0.2 F1 A:TFA208 1.4 5.0 0.2 F3 A:TFA208 2.0 22.0 0.2 C2 A:TFA208 2.2 74.8 0.8 O A:HOH348 2.3 19.6 1.0 O A:HOH330 2.6 21.5 1.0 C1 A:TFA208 2.7 18.0 0.2 O A:HOH492 2.8 38.5 1.0 F1 A:TFA208 2.9 75.8 0.8 F3 A:TFA208 2.9 74.6 0.8 ND2 A:ASN14 2.9 23.0 1.0 C1 A:TFA208 3.2 75.3 0.8 NE A:ARG46 3.5 17.7 1.0 O A:TFA208 3.8 21.0 0.2 O A:TFA208 3.8 76.0 0.8 NH2 A:ARG46 3.8 19.2 1.0 CZ A:ARG46 3.9 17.0 1.0 CG A:ASN14 4.1 21.0 1.0 O A:HOH514 4.2 0.3 1.0 CD A:ARG46 4.3 17.4 1.0 OD1 A:ASN14 4.3 25.9 1.0 O A:HOH487 4.5 23.9 1.0 O A:GLY49 4.8 27.9 1.0

Fluorine binding site 5 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:74.6 occ:0.80 F3 A:TFA208 0.0 74.6 0.8 C2 A:TFA208 1.4 74.8 0.8 C1 A:TFA208 1.7 18.0 0.2 C2 A:TFA208 2.0 18.1 0.2 F1 A:TFA208 2.2 75.8 0.8 F2 A:TFA208 2.2 72.1 0.8 C1 A:TFA208 2.4 75.3 0.8 O A:TFA208 2.5 21.0 0.2 F1 A:TFA208 2.6 5.0 0.2 F2 A:TFA208 2.9 12.1 0.2 O A:TFA208 3.0 76.0 0.8 F3 A:TFA208 3.0 22.0 0.2 O A:HOH348 3.6 19.6 1.0 O A:HOH330 3.8 21.5 1.0 O A:HOH492 3.8 38.5 1.0 O A:GLY49 4.5 27.9 1.0 O A:HOH514 4.8 0.3 1.0

Fluorine binding site 6 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F208 b:22.0 occ:0.20 F3 A:TFA208 0.0 22.0 0.2 C2 A:TFA208 1.3 18.1 0.2 F2 A:TFA208 2.0 72.1 0.8 F2 A:TFA208 2.0 12.1 0.2 C1 A:TFA208 2.2 18.0 0.2 O A:HOH492 2.2 38.5 1.0 F1 A:TFA208 2.2 5.0 0.2 O A:HOH330 2.5 21.5 1.0 O A:TFA208 2.6 76.0 0.8 O A:TFA208 2.6 21.0 0.2 C2 A:TFA208 2.6 74.8 0.8 O A:HOH514 2.6 0.3 1.0 C1 A:TFA208 2.8 75.3 0.8 NE A:ARG46 2.8 17.7 1.0 O A:GLY49 2.9 27.9 1.0 F3 A:TFA208 3.0 74.6 0.8 CD A:ARG46 3.2 17.4 1.0 O A:HOH348 3.8 19.6 1.0 F1 A:TFA208 3.8 75.8 0.8 C A:GLY49 3.9 25.1 1.0 CZ A:ARG46 3.9 17.0 1.0 ND2 A:ASN14 4.0 23.0 1.0 NH2 A:ARG46 4.2 19.2 1.0 OD1 A:ASN14 4.4 25.9 1.0 CG A:ARG46 4.4 15.4 1.0 CA A:GLY49 4.6 24.1 1.0 CG A:ASN14 4.7 21.0 1.0 N A:ALA50 4.8 19.6 1.0 CA A:ALA50 5.0 18.6 1.0 NH1 A:ARG46 5.0 17.4 1.0

Fluorine binding site 7 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F209 b:48.5 occ:1.00 F1 A:TFA209 0.0 48.5 1.0 C2 A:TFA209 1.3 48.4 1.0 C1 A:TFA209 2.2 49.8 1.0 F2 A:TFA209 2.2 53.6 1.0 F3 A:TFA209 2.2 55.7 1.0 O A:TFA209 2.4 47.8 1.0 O A:HOH509 2.9 19.7 1.0 O A:HOH501 4.0 18.3 1.0 O A:HOH387 4.1 10.3 1.0 O A:HOH554 4.5 28.8 1.0 NZ A:LYS30 4.6 13.2 0.4 O A:HOH491 4.8 21.5 1.0 NZ A:LYS30 4.9 13.6 0.6

Fluorine binding site 8 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F209 b:53.6 occ:1.00 F2 A:TFA209 0.0 53.6 1.0 C2 A:TFA209 1.3 48.4 1.0 O A:TFA209 2.0 47.8 1.0 C1 A:TFA209 2.0 49.8 1.0 F3 A:TFA209 2.1 55.7 1.0 F1 A:TFA209 2.2 48.5 1.0 O A:HOH491 3.0 21.5 1.0 O A:HOH554 3.8 28.8 1.0 O A:HOH529 3.9 23.2 1.0 O A:HOH387 4.3 10.3 1.0 O A:HOH522 4.3 33.4 1.0 CG2 A:THR75 4.4 21.7 1.0 O A:HOH509 4.9 19.7 1.0 O A:HOH501 4.9 18.3 1.0

Fluorine binding site 9 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F209 b:55.7 occ:1.00 F3 A:TFA209 0.0 55.7 1.0 C2 A:TFA209 1.3 48.4 1.0 F2 A:TFA209 2.1 53.6 1.0 F1 A:TFA209 2.2 48.5 1.0 C1 A:TFA209 2.4 49.8 1.0 O A:HOH387 2.5 10.3 1.0 O A:HOH491 3.1 21.5 1.0 O A:TFA209 3.3 47.8 1.0 O A:HOH376 3.5 29.0 1.0 O A:HOH509 3.7 19.7 1.0 NZ A:LYS30 4.3 13.2 0.4 N A:LEU76 4.6 13.2 1.0 O A:LEU76 4.6 16.5 1.0 O A:HOH501 4.7 18.3 1.0 NZ A:LYS30 4.7 13.6 0.6 O A:HOH444 4.8 33.3 1.0 CG2 A:THR75 4.8 21.7 1.0 CA A:THR75 4.9 15.3 1.0 CE A:LYS30 4.9 12.5 0.4

Fluorine binding site 10 out of 18 in the 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of 1.3A Structure of Alpha-Lytic Protease Bound to Ac-Alaalapro-Alanal within 5.0Å range: probe atom residue distance (Å) B Occ A:F210 b:22.5 occ:0.80 F1 A:TFA210 0.0 22.5 0.8 C2 A:TFA210 1.3 17.1 0.8 F2 A:TFA210 1.4 2.0 0.2 C1 A:TFA210 1.5 2.0 0.2 C2 A:TFA210 1.7 6.5 0.2 F3 A:TFA210 2.2 24.4 0.8 F2 A:TFA210 2.2 25.2 0.8 C1 A:TFA210 2.3 12.7 0.8 O A:TFA210 2.4 3.9 0.2 F1 A:TFA210 2.5 11.5 0.2 O A:HOH488 2.6 28.8 1.0 F3 A:TFA210 2.8 12.5 0.2 O A:TFA210 3.2 33.2 0.8 O A:HOH301 3.4 26.1 1.0 NH1 A:ARG26 4.3 20.5 0.2 O A:HOH512 4.3 31.1 1.0 NH2 A:ARG26 4.5 12.1 0.8 O A:HOH553 4.8 33.3 1.0 NH2 A:ARG26 4.9 24.9 0.2 CZ A:ARG26 5.0 20.1 0.2 O A:HOH388 5.0 9.7 1.0

P.Everill, G.Meinke, A.Bohm, W.Bachovchin. Substrate Binding Defines SER195 Position in the Catalytic Triad of Serine Proteases, Not HIS57 Protonation To Be Published.