Fluorine in PDB 8tov: Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor

Protein crystallography data

The structure of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor, PDB code: 8tov was solved by D.C.Goldstone, M.J.Barnett, J.R.H.Taka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 15.97 / 2.70
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 91.174, 91.326, 117.518, 78.82, 87.2, 60.12
R / Rfree (%) 22 / 26

Fluorine Binding Sites:

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 Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor (pdb code 8tov). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor, PDB code: 8tov:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in 8tov

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Fluorine binding site 1 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F301

b:30.9
occ:1.00
 F1 G:J6U301 0.0 30.9 1.0
C18 G:J6U301 1.4 30.1 1.0
C17 G:J6U301 2.3 29.1 1.0
C19 G:J6U301 2.3 31.9 1.0
CD1 G:ILE73 3.4 29.8 1.0
CG G:LYS70 3.5 47.0 1.0
C20 G:J6U301 3.6 33.3 1.0
N G:LYS70 3.6 29.6 1.0
C16 G:J6U301 3.6 32.6 1.0
CG G:LEU69 3.6 31.8 1.0
CD2 G:LEU69 3.8 33.7 1.0
CA G:LYS70 3.8 31.0 1.0
O G:MET66 3.9 26.6 1.0
C G:LEU69 3.9 31.4 1.0
CB G:LEU69 4.0 32.1 1.0
C21 G:J6U301 4.1 32.1 1.0
CB G:LYS70 4.1 40.9 1.0
CD1 G:LEU56 4.2 31.5 1.0
CE G:LYS70 4.3 57.4 1.0
O G:LEU69 4.4 36.1 1.0
CD G:LYS70 4.4 55.8 1.0
CG1 G:ILE73 4.6 31.9 1.0
CA G:LEU69 4.6 32.7 1.0
F2 G:J6U301 4.7 39.6 1.0
C15 G:J6U301 4.8 34.2 1.0
O6 G:J6U301 4.8 30.3 1.0
CD1 G:LEU69 4.9 32.3 1.0

Fluorine binding site 2 out of 24 in 8tov

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Fluorine binding site 2 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:F301

b:39.6
occ:1.00
 F2 G:J6U301 0.0 39.6 1.0
C20 G:J6U301 1.3 33.3 1.0
C21 G:J6U301 2.3 32.1 1.0
C19 G:J6U301 2.3 31.9 1.0
CE G:MET66 3.0 36.1 1.0
O G:HOH410 3.1 21.3 1.0
CB G:MET66 3.4 29.4 1.0
O G:LEU56 3.5 26.1 1.0
CG G:MET66 3.5 35.1 1.0
C18 G:J6U301 3.6 30.1 1.0
C16 G:J6U301 3.6 32.6 1.0
O3 G:J6U301 3.8 100.9 1.0
C G:LEU56 4.0 24.2 1.0
C17 G:J6U301 4.1 29.1 1.0
SD G:MET66 4.1 37.4 1.0
CB G:LEU56 4.2 29.0 1.0
OD1 G:ASN57 4.4 25.7 1.0
CA G:MET66 4.5 27.6 1.0
NZ G:LYS70 4.5 54.3 1.0
N G:ASN57 4.6 21.4 1.0
CA G:LEU56 4.7 27.0 1.0
O G:MET66 4.7 26.6 1.0
F1 G:J6U301 4.7 30.9 1.0
CE G:LYS70 4.7 57.4 1.0
CA G:ASN57 4.7 21.4 1.0
C15 G:J6U301 4.8 34.2 1.0
NE2 G:GLN63 4.8 24.9 1.0
OE1 G:GLN63 4.9 25.2 1.0
N4 G:J6U301 4.9 40.4 1.0
C G:MET66 4.9 28.0 1.0

Fluorine binding site 3 out of 24 in 8tov

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Fluorine binding site 3 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:32.9
occ:1.00
 F1 I:J6U301 0.0 32.9 1.0
C18 I:J6U301 1.4 28.4 1.0
C17 I:J6U301 2.3 27.2 1.0
C19 I:J6U301 2.3 29.5 1.0
CE I:MET66 2.9 41.8 1.0
O I:HOH405 3.2 22.6 1.0
CB I:MET66 3.4 33.6 1.0
CG I:MET66 3.5 38.8 1.0
C20 I:J6U301 3.6 28.4 1.0
O I:LEU56 3.6 25.6 1.0
C16 I:J6U301 3.6 28.9 1.0
C21 I:J6U301 4.1 26.8 1.0
SD I:MET66 4.1 43.5 1.0
C I:LEU56 4.1 27.7 1.0
CB I:LEU56 4.2 27.2 1.0
CA I:MET66 4.4 30.9 1.0
OD1 I:ASN57 4.5 23.5 1.0
O I:MET66 4.6 29.0 1.0
F2 I:J6U301 4.7 29.5 1.0
CA I:LEU56 4.7 29.6 1.0
NZ I:LYS70 4.7 70.0 1.0
N I:ASN57 4.7 23.4 1.0
C I:MET66 4.8 29.4 1.0
C15 I:J6U301 4.8 31.2 1.0
CE I:LYS70 4.9 67.1 1.0
CA I:ASN57 4.9 23.5 1.0
OE1 I:GLN63 4.9 35.8 1.0
NE2 I:GLN63 4.9 36.9 1.0

Fluorine binding site 4 out of 24 in 8tov

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Fluorine binding site 4 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
I:F301

b:29.5
occ:1.00
 F2 I:J6U301 0.0 29.5 1.0
C20 I:J6U301 1.4 28.4 1.0
C19 I:J6U301 2.3 29.5 1.0
C21 I:J6U301 2.3 26.8 1.0
CD1 I:ILE73 3.3 36.9 1.0
C18 I:J6U301 3.6 28.4 1.0
CG I:LYS70 3.6 53.7 1.0
CG I:LEU69 3.6 35.4 1.0
C16 I:J6U301 3.6 28.9 1.0
N I:LYS70 3.6 29.4 1.0
CD2 I:LEU69 3.8 38.8 1.0
CA I:LYS70 3.8 32.8 1.0
C I:LEU69 4.0 31.6 1.0
O I:MET66 4.0 29.0 1.0
CB I:LEU69 4.1 34.7 1.0
C17 I:J6U301 4.1 27.2 1.0
CD1 I:LEU56 4.2 25.9 1.0
CB I:LYS70 4.2 39.0 1.0
O I:LEU69 4.4 32.6 1.0
CE I:LYS70 4.5 67.1 1.0
CG1 I:ILE73 4.5 35.7 1.0
CD I:LYS70 4.6 61.5 1.0
CA I:LEU69 4.6 35.5 1.0
F1 I:J6U301 4.7 32.9 1.0
O6 I:J6U301 4.8 33.6 1.0
C15 I:J6U301 4.9 31.2 1.0
CD1 I:LEU69 4.9 35.2 1.0
OH I:TYR130 4.9 16.7 1.0
C33 I:J6U301 5.0 28.4 1.0

Fluorine binding site 5 out of 24 in 8tov

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Fluorine binding site 5 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:28.9
occ:1.00
 F1 J:J6U301 0.0 28.9 1.0
C18 J:J6U301 1.4 27.7 1.0
C17 J:J6U301 2.3 24.8 1.0
C19 J:J6U301 2.4 27.5 1.0
CE J:MET66 2.9 36.5 1.0
O J:HOH404 3.1 36.1 1.0
O J:LEU56 3.5 22.5 1.0
CB J:MET66 3.5 36.7 1.0
C20 J:J6U301 3.6 26.0 1.0
C16 J:J6U301 3.6 26.6 1.0
CG J:MET66 3.6 38.3 1.0
C J:LEU56 4.0 23.8 1.0
C21 J:J6U301 4.1 24.9 1.0
SD J:MET66 4.1 37.2 1.0
CB J:LEU56 4.1 28.8 1.0
OD1 J:ASN57 4.3 25.9 1.0
O3 J:J6U301 4.3 122.1 1.0
CA J:MET66 4.6 31.8 1.0
N J:ASN57 4.6 21.1 1.0
CA J:LEU56 4.6 25.6 1.0
F2 J:J6U301 4.7 34.4 1.0
O J:MET66 4.7 34.2 1.0
CA J:ASN57 4.7 22.7 1.0
C15 J:J6U301 4.8 29.1 1.0
NZ J:LYS70 4.9 59.0 1.0
C J:MET66 4.9 31.2 1.0
CE J:LYS70 5.0 54.4 1.0
N4 J:J6U301 5.0 37.1 1.0
NE2 J:GLN63 5.0 29.6 1.0

Fluorine binding site 6 out of 24 in 8tov

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Fluorine binding site 6 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
J:F301

b:34.4
occ:1.00
 F2 J:J6U301 0.0 34.4 1.0
C20 J:J6U301 1.3 26.0 1.0
C21 J:J6U301 2.3 24.9 1.0
C19 J:J6U301 2.3 27.5 1.0
CD1 J:ILE73 3.3 26.8 1.0
CG J:LYS70 3.5 47.7 1.0
C18 J:J6U301 3.6 27.7 1.0
CG J:LEU69 3.6 36.6 1.0
C16 J:J6U301 3.6 26.6 1.0
N J:LYS70 3.6 31.3 1.0
CD2 J:LEU69 3.7 36.6 1.0
CA J:LYS70 3.8 31.4 1.0
O J:MET66 3.9 34.2 1.0
C J:LEU69 3.9 32.1 1.0
CB J:LEU69 4.0 33.2 1.0
C17 J:J6U301 4.1 24.8 1.0
CD1 J:LEU56 4.2 32.5 1.0
CB J:LYS70 4.2 38.6 1.0
O J:LEU69 4.3 30.0 1.0
CE J:LYS70 4.4 54.4 1.0
CG1 J:ILE73 4.5 26.8 1.0
CD J:LYS70 4.5 53.0 1.0
CA J:LEU69 4.6 32.7 1.0
F1 J:J6U301 4.7 28.9 1.0
O6 J:J6U301 4.7 27.4 1.0
C15 J:J6U301 4.8 29.1 1.0
CD1 J:LEU69 4.8 39.9 1.0
C33 J:J6U301 4.9 31.1 1.0
OH J:TYR130 5.0 16.9 1.0

Fluorine binding site 7 out of 24 in 8tov

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Fluorine binding site 7 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:31.8
occ:1.00
 F1 K:J6U301 0.0 31.8 1.0
C18 K:J6U301 1.4 29.2 1.0
C19 K:J6U301 2.3 28.5 1.0
C17 K:J6U301 2.4 27.6 1.0
CE K:MET66 3.1 37.1 1.0
O K:HOH405 3.1 16.7 1.0
O K:LEU56 3.5 20.8 1.0
CB K:MET66 3.5 31.8 1.0
C20 K:J6U301 3.6 27.6 1.0
C16 K:J6U301 3.6 27.7 1.0
CG K:MET66 3.7 35.9 1.0
C K:LEU56 4.0 22.2 1.0
C21 K:J6U301 4.1 27.5 1.0
CB K:LEU56 4.1 23.8 1.0
OD1 K:ASN57 4.2 27.4 1.0
SD K:MET66 4.3 33.1 1.0
N K:ASN57 4.5 22.2 1.0
CA K:LEU56 4.6 23.2 1.0
CA K:MET66 4.6 29.9 1.0
NZ K:LYS70 4.6 64.8 1.0
CA K:ASN57 4.7 23.7 1.0
F2 K:J6U301 4.7 33.1 1.0
O K:MET66 4.7 29.7 1.0
CE K:LYS70 4.8 60.2 1.0
N4 K:J6U301 4.8 37.8 1.0
C15 K:J6U301 4.9 28.6 1.0
NE2 K:GLN63 4.9 25.2 1.0
C K:MET66 5.0 29.5 1.0
OE1 K:GLN63 5.0 24.8 1.0

Fluorine binding site 8 out of 24 in 8tov

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Fluorine binding site 8 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
K:F301

b:33.1
occ:1.00
 F2 K:J6U301 0.0 33.1 1.0
C20 K:J6U301 1.3 27.6 1.0
C19 K:J6U301 2.3 28.5 1.0
C21 K:J6U301 2.3 27.5 1.0
CD1 K:ILE73 3.3 26.1 1.0
CG K:LEU69 3.5 43.0 1.0
N K:LYS70 3.5 28.6 1.0
C18 K:J6U301 3.6 29.2 1.0
C16 K:J6U301 3.6 27.7 1.0
CG K:LYS70 3.6 47.9 1.0
CD2 K:LEU69 3.7 49.3 1.0
CA K:LYS70 3.8 30.7 1.0
O K:MET66 3.8 29.7 1.0
C K:LEU69 3.9 32.5 1.0
CB K:LEU69 3.9 37.7 1.0
C17 K:J6U301 4.1 27.6 1.0
CD1 K:LEU56 4.1 26.8 1.0
CB K:LYS70 4.3 36.8 1.0
O K:LEU69 4.3 33.9 1.0
CE K:LYS70 4.4 60.2 1.0
CA K:LEU69 4.5 36.6 1.0
CG1 K:ILE73 4.5 24.5 1.0
CD K:LYS70 4.6 55.2 1.0
F1 K:J6U301 4.7 31.8 1.0
CD1 K:LEU69 4.8 41.6 1.0
C15 K:J6U301 4.8 28.6 1.0
O6 K:J6U301 4.9 27.0 1.0
C K:MET66 5.0 29.5 1.0

Fluorine binding site 9 out of 24 in 8tov

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Fluorine binding site 9 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:37.8
occ:1.00
 F1 L:J6U301 0.0 37.8 1.0
C18 L:J6U301 1.4 32.6 1.0
C17 L:J6U301 2.3 30.7 1.0
C19 L:J6U301 2.3 33.1 1.0
CE L:MET66 3.0 34.4 1.0
O L:HOH413 3.1 16.8 1.0
CB L:MET66 3.5 28.3 1.0
C20 L:J6U301 3.6 30.6 1.0
O L:LEU56 3.6 20.0 1.0
C16 L:J6U301 3.6 30.9 1.0
CG L:MET66 3.6 31.8 1.0
O3 L:J6U301 4.0 97.7 1.0
C L:LEU56 4.1 23.9 1.0
C21 L:J6U301 4.1 30.4 1.0
CB L:LEU56 4.2 26.9 1.0
SD L:MET66 4.2 30.1 1.0
OD1 L:ASN57 4.4 26.3 1.0
CA L:MET66 4.6 26.2 1.0
N L:ASN57 4.6 19.8 1.0
NZ L:LYS70 4.7 56.0 1.0
CA L:LEU56 4.7 26.3 1.0
F2 L:J6U301 4.7 38.5 1.0
O L:MET66 4.7 29.9 1.0
CA L:ASN57 4.7 22.2 1.0
C15 L:J6U301 4.8 30.5 1.0
CE L:LYS70 4.9 56.1 1.0
N4 L:J6U301 4.9 35.8 1.0
OE1 L:GLN63 4.9 29.8 1.0
C L:MET66 4.9 28.9 1.0
NE2 L:GLN63 4.9 25.8 1.0

Fluorine binding site 10 out of 24 in 8tov

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Fluorine binding site 10 out of 24 in the Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Hiv-Ca Disulfide Linked Hexamer Bound to Quinazolin-4-One Scaffold Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
L:F301

b:38.5
occ:1.00
 F2 L:J6U301 0.0 38.5 1.0
C20 L:J6U301 1.3 30.6 1.0
C21 L:J6U301 2.3 30.4 1.0
C19 L:J6U301 2.3 33.1 1.0
CD1 L:ILE73 3.3 25.7 1.0
CG L:LEU69 3.5 34.8 1.0
C18 L:J6U301 3.6 32.6 1.0
C16 L:J6U301 3.6 30.9 1.0
CG L:LYS70 3.6 46.1 1.0
N L:LYS70 3.6 28.8 1.0
CD2 L:LEU69 3.7 37.6 1.0
CA L:LYS70 3.9 30.6 1.0
O L:MET66 3.9 29.9 1.0
C L:LEU69 3.9 30.4 1.0
CB L:LEU69 4.0 34.7 1.0
C17 L:J6U301 4.1 30.7 1.0
CD1 L:LEU56 4.2 28.1 1.0
CB L:LYS70 4.3 36.3 1.0
O L:LEU69 4.4 29.9 1.0
CE L:LYS70 4.5 56.1 1.0
CG1 L:ILE73 4.5 26.7 1.0
CA L:LEU69 4.6 34.9 1.0
CD L:LYS70 4.6 50.9 1.0
F1 L:J6U301 4.7 37.8 1.0
C15 L:J6U301 4.8 30.5 1.0
CD1 L:LEU69 4.8 34.5 1.0
O6 L:J6U301 4.8 29.6 1.0
OH L:TYR130 5.0 20.8 1.0

Reference:

S.Xu, L.Sun, M.Barnett, X.Zhang, D.Ding, A.Gattu, D.Shi, J.R.H.Taka, W.Shen, X.Jiang, S.Cocklin, E.De Clercq, C.Pannecouque, D.C.Goldstone, X.Liu, A.Dick, P.Zhan. Discovery, Crystallographic Studies, and Mechanistic Investigations of Novel Phenylalanine Derivatives Bearing A Quinazolin-4-One Scaffold As Potent Hiv Capsid Modulators. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 38054267
DOI: 10.1021/ACS.JMEDCHEM.3C01647
Page generated: Sat Aug 3 00:30:45 2024

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