Fluorine in PDB 9boq: Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)

All present enzymatic activity of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer):
3.6.4.6;

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) (pdb code 9boq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer), PDB code: 9boq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:29.4 occ:1.00 F17 A:XKM903 0.0 29.4 1.0 C16 A:XKM903 1.3 32.3 1.0 C18 A:XKM903 2.2 36.2 1.0 C15 A:XKM903 2.3 31.9 1.0 C14 A:XKM903 2.9 27.8 1.0 O A:PRO500 3.1 36.7 1.0 CB A:PHE503 3.2 34.7 1.0 C19 A:XKM903 3.5 37.0 1.0 CA A:PRO500 3.5 35.2 1.0 C41 A:XKM903 3.5 38.4 1.0 C13 A:XKM903 3.7 30.9 1.0 C A:PRO500 3.7 33.5 1.0 CB A:PRO500 3.9 39.9 1.0 CG A:LEU504 3.9 39.5 1.0 C40 A:XKM903 4.0 36.9 1.0 N A:LEU504 4.1 33.1 1.0 CG A:PHE503 4.2 32.6 1.0 CA A:PHE503 4.3 33.8 1.0 C A:PHE503 4.3 33.2 1.0 CD1 A:LEU504 4.3 37.9 1.0 O20 A:XKM903 4.4 32.2 1.0 CD A:PRO510 4.6 33.2 1.0 F42 A:XKM903 4.7 36.4 1.0 CG A:PRO510 4.7 32.3 1.0 CA A:LEU504 4.8 35.9 1.0 CB A:LEU504 4.8 37.5 1.0 N A:PHE503 4.8 35.8 1.0 CD2 A:LEU504 4.8 35.8 1.0 O A:HIS499 4.8 34.3 1.0 CD2 A:PHE503 4.8 33.0 1.0 N A:PRO500 4.8 33.7 1.0 CD1 A:PHE503 4.9 31.5 1.0 O A:PRO496 4.9 36.2 1.0 O A:PHE503 5.0 36.1 1.0 C21 A:XKM903 5.0 26.2 1.0

Fluorine binding site 2 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ A:F903 b:36.4 occ:1.00 F42 A:XKM903 0.0 36.4 1.0 C41 A:XKM903 1.3 38.4 1.0 C40 A:XKM903 2.3 36.9 1.0 C15 A:XKM903 2.4 31.9 1.0 C14 A:XKM903 2.9 27.8 1.0 CG A:LYS615 3.3 28.4 1.0 OE2 B:GLU402 3.5 71.0 1.0 C16 A:XKM903 3.5 32.3 1.0 C19 A:XKM903 3.5 37.0 1.0 CD A:LYS615 3.6 33.6 1.0 C13 A:XKM903 3.7 30.9 1.0 OE1 B:GLU402 4.0 63.9 1.0 CB A:LYS615 4.0 23.3 1.0 C18 A:XKM903 4.0 36.2 1.0 CD A:PRO510 4.0 33.2 1.0 CE A:LYS615 4.1 29.2 1.0 CD B:GLU402 4.1 67.7 1.0 CG A:PRO510 4.4 32.3 1.0 F17 A:XKM903 4.7 29.4 1.0 O20 A:XKM903 4.7 32.2 1.0 CG2 A:THR509 5.0 37.5 1.0

Fluorine binding site 3 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ B:F903 b:29.4 occ:1.00 F17 B:XKM903 0.0 29.4 1.0 C16 B:XKM903 1.3 32.3 1.0 C18 B:XKM903 2.2 36.2 1.0 C15 B:XKM903 2.3 31.9 1.0 C14 B:XKM903 2.8 27.8 1.0 O B:PRO500 3.1 36.7 1.0 CB B:PHE503 3.2 34.7 1.0 C19 B:XKM903 3.5 37.0 1.0 CA B:PRO500 3.5 35.2 1.0 C41 B:XKM903 3.5 38.4 1.0 C13 B:XKM903 3.7 30.9 1.0 C B:PRO500 3.7 33.5 1.0 CB B:PRO500 3.9 39.9 1.0 CG B:LEU504 3.9 39.5 1.0 C40 B:XKM903 4.0 36.9 1.0 N B:LEU504 4.1 33.1 1.0 CG B:PHE503 4.2 32.6 1.0 CA B:PHE503 4.3 33.8 1.0 C B:PHE503 4.3 33.2 1.0 CD1 B:LEU504 4.3 37.9 1.0 O20 B:XKM903 4.4 32.2 1.0 CD B:PRO510 4.6 33.2 1.0 F42 B:XKM903 4.7 36.4 1.0 CG B:PRO510 4.7 32.3 1.0 CA B:LEU504 4.8 35.9 1.0 CB B:LEU504 4.8 37.5 1.0 N B:PHE503 4.8 35.8 1.0 CD2 B:LEU504 4.8 35.8 1.0 O B:HIS499 4.8 34.3 1.0 CD2 B:PHE503 4.8 33.0 1.0 N B:PRO500 4.8 33.7 1.0 CD1 B:PHE503 4.9 31.5 1.0 O B:PRO496 4.9 36.2 1.0 O B:PHE503 5.0 36.1 1.0 C21 B:XKM903 5.0 26.2 1.0

Fluorine binding site 4 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ B:F903 b:36.4 occ:1.00 F42 B:XKM903 0.0 36.4 1.0 C41 B:XKM903 1.3 38.4 1.0 C40 B:XKM903 2.3 36.9 1.0 C15 B:XKM903 2.4 31.9 1.0 C14 B:XKM903 2.9 27.8 1.0 CG B:LYS615 3.3 28.4 1.0 OE2 C:GLU402 3.5 71.0 1.0 C16 B:XKM903 3.5 32.3 1.0 C19 B:XKM903 3.5 37.0 1.0 CD B:LYS615 3.6 33.6 1.0 C13 B:XKM903 3.7 30.9 1.0 OE1 C:GLU402 4.0 63.9 1.0 CB B:LYS615 4.0 23.3 1.0 C18 B:XKM903 4.0 36.2 1.0 CD B:PRO510 4.0 33.2 1.0 CE B:LYS615 4.1 29.2 1.0 CD C:GLU402 4.1 67.7 1.0 CG B:PRO510 4.4 32.3 1.0 F17 B:XKM903 4.7 29.4 1.0 O20 B:XKM903 4.7 32.2 1.0 CG2 B:THR509 5.0 37.5 1.0

Fluorine binding site 5 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ C:F903 b:29.4 occ:1.00 F17 C:XKM903 0.0 29.4 1.0 C16 C:XKM903 1.3 32.3 1.0 C18 C:XKM903 2.2 36.2 1.0 C15 C:XKM903 2.3 31.9 1.0 C14 C:XKM903 2.9 27.8 1.0 O C:PRO500 3.1 36.7 1.0 CB C:PHE503 3.2 34.7 1.0 C19 C:XKM903 3.5 37.0 1.0 CA C:PRO500 3.5 35.2 1.0 C41 C:XKM903 3.5 38.4 1.0 C13 C:XKM903 3.7 30.9 1.0 C C:PRO500 3.7 33.5 1.0 CB C:PRO500 3.9 39.9 1.0 CG C:LEU504 3.9 39.5 1.0 C40 C:XKM903 4.0 36.9 1.0 N C:LEU504 4.1 33.1 1.0 CG C:PHE503 4.2 32.6 1.0 CA C:PHE503 4.3 33.8 1.0 C C:PHE503 4.3 33.2 1.0 CD1 C:LEU504 4.3 37.9 1.0 O20 C:XKM903 4.4 32.2 1.0 CD C:PRO510 4.6 33.2 1.0 F42 C:XKM903 4.7 36.4 1.0 CG C:PRO510 4.7 32.3 1.0 CA C:LEU504 4.8 35.9 1.0 CB C:LEU504 4.8 37.5 1.0 N C:PHE503 4.8 35.8 1.0 CD2 C:LEU504 4.8 35.8 1.0 O C:HIS499 4.8 34.3 1.0 CD2 C:PHE503 4.8 33.0 1.0 N C:PRO500 4.8 33.7 1.0 CD1 C:PHE503 4.9 31.5 1.0 O C:PRO496 4.9 36.2 1.0 O C:PHE503 5.0 36.1 1.0 C21 C:XKM903 5.0 26.2 1.0

Fluorine binding site 6 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ C:F903 b:36.4 occ:1.00 F42 C:XKM903 0.0 36.4 1.0 C41 C:XKM903 1.3 38.4 1.0 C40 C:XKM903 2.3 36.9 1.0 C15 C:XKM903 2.4 31.9 1.0 C14 C:XKM903 2.9 27.8 1.0 CG C:LYS615 3.3 28.4 1.0 OE2 D:GLU402 3.5 71.0 1.0 C16 C:XKM903 3.5 32.3 1.0 C19 C:XKM903 3.5 37.0 1.0 CD C:LYS615 3.6 33.6 1.0 C13 C:XKM903 3.7 30.9 1.0 OE1 D:GLU402 4.0 63.9 1.0 CB C:LYS615 4.0 23.3 1.0 C18 C:XKM903 4.0 36.2 1.0 CD C:PRO510 4.0 33.2 1.0 CE C:LYS615 4.1 29.2 1.0 CD D:GLU402 4.1 67.7 1.0 CG C:PRO510 4.4 32.3 1.0 F17 C:XKM903 4.7 29.4 1.0 O20 C:XKM903 4.7 32.2 1.0 CG2 C:THR509 5.0 37.5 1.0

Fluorine binding site 7 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ D:F903 b:29.4 occ:1.00 F17 D:XKM903 0.0 29.4 1.0 C16 D:XKM903 1.3 32.3 1.0 C18 D:XKM903 2.2 36.2 1.0 C15 D:XKM903 2.3 31.9 1.0 C14 D:XKM903 2.9 27.8 1.0 O D:PRO500 3.1 36.7 1.0 CB D:PHE503 3.2 34.7 1.0 C19 D:XKM903 3.5 37.0 1.0 CA D:PRO500 3.5 35.2 1.0 C41 D:XKM903 3.5 38.4 1.0 C13 D:XKM903 3.7 30.9 1.0 C D:PRO500 3.7 33.5 1.0 CB D:PRO500 3.9 39.9 1.0 CG D:LEU504 3.9 39.5 1.0 C40 D:XKM903 4.0 36.9 1.0 N D:LEU504 4.1 33.1 1.0 CG D:PHE503 4.2 32.6 1.0 CA D:PHE503 4.3 33.8 1.0 C D:PHE503 4.3 33.2 1.0 CD1 D:LEU504 4.3 37.9 1.0 O20 D:XKM903 4.4 32.2 1.0 CD D:PRO510 4.6 33.2 1.0 F42 D:XKM903 4.7 36.4 1.0 CG D:PRO510 4.7 32.3 1.0 CA D:LEU504 4.8 35.9 1.0 CB D:LEU504 4.8 37.5 1.0 N D:PHE503 4.8 35.8 1.0 CD2 D:LEU504 4.8 35.8 1.0 O D:HIS499 4.8 34.3 1.0 CD2 D:PHE503 4.8 33.0 1.0 N D:PRO500 4.8 33.7 1.0 CD1 D:PHE503 4.9 31.5 1.0 O D:PRO496 4.9 36.2 1.0 O D:PHE503 5.0 36.1 1.0 C21 D:XKM903 5.0 26.2 1.0

Fluorine binding site 8 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ D:F903 b:36.4 occ:1.00 F42 D:XKM903 0.0 36.4 1.0 C41 D:XKM903 1.3 38.4 1.0 C40 D:XKM903 2.3 36.9 1.0 C15 D:XKM903 2.4 31.9 1.0 C14 D:XKM903 2.9 27.8 1.0 CG D:LYS615 3.3 28.4 1.0 OE2 E:GLU402 3.5 71.0 1.0 C16 D:XKM903 3.5 32.3 1.0 C19 D:XKM903 3.5 37.0 1.0 CD D:LYS615 3.6 33.6 1.0 C13 D:XKM903 3.7 30.9 1.0 OE1 E:GLU402 4.0 63.9 1.0 CB D:LYS615 4.0 23.3 1.0 C18 D:XKM903 4.0 36.2 1.0 CD D:PRO510 4.0 33.2 1.0 CE D:LYS615 4.1 29.2 1.0 CD E:GLU402 4.1 67.7 1.0 CG D:PRO510 4.4 32.3 1.0 F17 D:XKM903 4.7 29.4 1.0 O20 D:XKM903 4.7 32.2 1.0 CG2 D:THR509 5.0 37.5 1.0

Fluorine binding site 9 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ E:F903 b:29.4 occ:1.00 F17 E:XKM903 0.0 29.4 1.0 C16 E:XKM903 1.3 32.3 1.0 C18 E:XKM903 2.2 36.2 1.0 C15 E:XKM903 2.3 31.9 1.0 C14 E:XKM903 2.9 27.8 1.0 O E:PRO500 3.1 36.7 1.0 CB E:PHE503 3.2 34.7 1.0 C19 E:XKM903 3.5 37.0 1.0 CA E:PRO500 3.5 35.2 1.0 C41 E:XKM903 3.5 38.4 1.0 C13 E:XKM903 3.7 30.9 1.0 C E:PRO500 3.7 33.5 1.0 CB E:PRO500 3.9 39.9 1.0 CG E:LEU504 3.9 39.5 1.0 C40 E:XKM903 4.0 36.9 1.0 N E:LEU504 4.1 33.1 1.0 CG E:PHE503 4.2 32.6 1.0 CA E:PHE503 4.3 33.8 1.0 C E:PHE503 4.3 33.2 1.0 CD1 E:LEU504 4.3 37.9 1.0 O20 E:XKM903 4.4 32.2 1.0 CD E:PRO510 4.6 33.2 1.0 F42 E:XKM903 4.7 36.4 1.0 CG E:PRO510 4.7 32.3 1.0 CA E:LEU504 4.8 35.9 1.0 CB E:LEU504 4.8 37.5 1.0 N E:PHE503 4.8 35.8 1.0 CD2 E:LEU504 4.8 35.8 1.0 O E:HIS499 4.8 34.3 1.0 CD2 E:PHE503 4.8 33.0 1.0 N E:PRO500 4.8 33.7 1.0 CD1 E:PHE503 4.9 31.5 1.0 O E:PRO496 4.9 36.2 1.0 O E:PHE503 5.0 36.1 1.0 C21 E:XKM903 5.0 26.2 1.0

Fluorine binding site 10 out of 24 in the Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Human P97/Vcp Structure with A Triazole Inhibitor (NSC799462/Dodecamer) within 5.0Å range: probe atom residue distance (Å) B Occ E:F903 b:36.4 occ:1.00 F42 E:XKM903 0.0 36.4 1.0 C41 E:XKM903 1.3 38.4 1.0 C40 E:XKM903 2.3 36.9 1.0 C15 E:XKM903 2.4 31.9 1.0 C14 E:XKM903 2.9 27.8 1.0 CG E:LYS615 3.3 28.4 1.0 OE2 F:GLU402 3.5 71.0 1.0 C16 E:XKM903 3.5 32.3 1.0 C19 E:XKM903 3.5 37.0 1.0 CD E:LYS615 3.6 33.6 1.0 C13 E:XKM903 3.7 30.9 1.0 OE1 F:GLU402 4.0 63.9 1.0 CB E:LYS615 4.0 23.3 1.0 C18 E:XKM903 4.0 36.2 1.0 CD E:PRO510 4.0 33.2 1.0 CE E:LYS615 4.1 29.2 1.0 CD F:GLU402 4.1 67.7 1.0 CG E:PRO510 4.4 32.3 1.0 F17 E:XKM903 4.7 29.4 1.0 O20 E:XKM903 4.7 32.2 1.0 CG2 E:THR509 5.0 37.5 1.0

P.Nandi, K.Devore, F.Wang, S.Li, J.D.Walker, T.T.Truong, M.G.Laporte, P.Wipf, H.Schlager, J.Mccleerey, W.Paquette, R.C.A.Columbres, T.Gan, Y.P.Poh, P.Fromme, A.J.Flint, M.Wolf, D.M.Huryn, T.F.Chou, P.L.Chiu. Mechanism of Allosteric Inhibition of Human P97/Vcp Atpase and Its Disease Mutant By Triazole Inhibitors. Commun Chem V. 7 177 2024.
ISSN: ESSN 2399-3669
PubMed: 39122922
DOI: 10.1038/S42004-024-01267-3