Fluorine in PDB 8tqp: 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: 8tqp 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) 49.14 / 2.90
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 89.845, 89.956, 115.4, 87.01, 78.39, 60.34
R / Rfree (%) 20 / 24.8

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 8tqp). 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: 8tqp:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in 8tqp

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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
A:F301

b:73.6
occ:1.00
 F1 A:K3L301 0.0 73.6 1.0
C18 A:K3L301 1.4 60.5 1.0
C17 A:K3L301 2.3 47.8 1.0
C19 A:K3L301 2.3 67.2 1.0
CG A:LYS70 3.2 60.5 1.0
N A:LYS70 3.4 53.8 1.0
CD1 A:ILE73 3.4 58.1 1.0
CA A:LYS70 3.5 52.0 1.0
CG A:LEU69 3.5 72.9 1.0
C20 A:K3L301 3.6 60.2 1.0
C16 A:K3L301 3.6 52.4 1.0
C A:LEU69 3.8 55.5 1.0
CD2 A:LEU69 3.8 80.5 1.0
O A:MET66 3.8 43.5 1.0
CB A:LEU69 3.9 65.3 1.0
CB A:LYS70 3.9 54.8 1.0
C21 A:K3L301 4.1 49.5 1.0
O A:LEU69 4.2 57.3 1.0
CD1 A:LEU56 4.2 52.1 1.0
CA A:LEU69 4.4 56.4 1.0
CG1 A:ILE73 4.5 57.6 1.0
CD A:LYS70 4.6 72.8 1.0
F2 A:K3L301 4.7 75.3 1.0
CD1 A:LEU69 4.8 73.9 1.0
C15 A:K3L301 4.8 62.8 1.0
C31 A:K3L301 4.9 65.9 1.0
C A:LYS70 4.9 51.1 1.0
C32 A:K3L301 4.9 71.9 1.0
CE A:LYS70 4.9 77.7 1.0
C A:MET66 5.0 45.1 1.0
O6 A:K3L301 5.0 69.0 1.0

Fluorine binding site 2 out of 24 in 8tqp

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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
A:F301

b:75.3
occ:1.00
 F2 A:K3L301 0.0 75.3 1.0
C20 A:K3L301 1.4 60.2 1.0
C19 A:K3L301 2.4 67.2 1.0
C21 A:K3L301 2.4 49.5 1.0
CE A:MET66 3.1 62.8 1.0
CB A:MET66 3.2 45.5 1.0
CG A:MET66 3.2 50.1 1.0
O A:LEU56 3.4 42.7 1.0
C18 A:K3L301 3.6 60.5 1.0
C16 A:K3L301 3.6 52.4 1.0
SD A:MET66 3.8 51.7 1.0
C A:LEU56 3.9 47.0 1.0
CB A:LEU56 4.0 46.2 1.0
O3 A:K3L301 4.1 100.7 1.0
C17 A:K3L301 4.1 47.8 1.0
CA A:MET66 4.3 45.6 1.0
O A:MET66 4.5 43.5 1.0
CA A:LEU56 4.5 45.2 1.0
N A:ASN57 4.6 44.0 1.0
OD1 A:ASN57 4.7 36.4 1.0
F1 A:K3L301 4.7 73.6 1.0
C A:MET66 4.7 45.1 1.0
NE2 A:GLN63 4.7 55.1 1.0
NZ A:LYS70 4.8 80.4 1.0
C15 A:K3L301 4.9 62.8 1.0
CA A:ASN57 4.9 43.8 1.0
OE1 A:GLN63 4.9 57.2 1.0

Fluorine binding site 3 out of 24 in 8tqp

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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
B:F301

b:60.6
occ:1.00
 F1 B:K3L301 0.0 60.6 1.0
C18 B:K3L301 1.4 51.7 1.0
C19 B:K3L301 2.3 58.1 1.0
C17 B:K3L301 2.4 47.3 1.0
CD1 B:ILE73 3.3 56.6 1.0
CG B:LYS70 3.4 59.4 1.0
N B:LYS70 3.4 42.0 1.0
CA B:LYS70 3.5 46.0 1.0
CG B:LEU69 3.5 57.7 1.0
C20 B:K3L301 3.6 52.6 1.0
C16 B:K3L301 3.6 48.5 1.0
C B:LEU69 3.7 43.7 1.0
CD2 B:LEU69 3.9 60.6 1.0
CB B:LEU69 3.9 53.3 1.0
CB B:LYS70 3.9 52.1 1.0
O B:MET66 4.0 44.5 1.0
C21 B:K3L301 4.1 45.1 1.0
O B:LEU69 4.1 45.1 1.0
CD1 B:LEU56 4.2 55.6 1.0
CA B:LEU69 4.4 47.7 1.0
CG1 B:ILE73 4.4 56.5 1.0
C35 B:K3L301 4.6 74.2 1.0
F2 B:K3L301 4.7 58.8 1.0
C31 B:K3L301 4.7 62.5 1.0
CD B:LYS70 4.7 67.3 1.0
CD1 B:LEU69 4.7 58.2 1.0
O6 B:K3L301 4.8 69.1 1.0
C32 B:K3L301 4.8 61.4 1.0
C B:LYS70 4.8 52.9 1.0
C15 B:K3L301 4.8 56.1 1.0
CB B:ILE73 4.9 54.4 1.0
OH B:TYR130 4.9 42.5 1.0

Fluorine binding site 4 out of 24 in 8tqp

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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
B:F301

b:58.8
occ:1.00
 F2 B:K3L301 0.0 58.8 1.0
C20 B:K3L301 1.4 52.6 1.0
C19 B:K3L301 2.3 58.1 1.0
C21 B:K3L301 2.4 45.1 1.0
CB B:MET66 3.1 55.0 1.0
CE B:MET66 3.1 56.0 1.0
CG B:MET66 3.2 56.8 1.0
C18 B:K3L301 3.6 51.7 1.0
O B:LEU56 3.6 43.5 1.0
C16 B:K3L301 3.6 48.5 1.0
SD B:MET66 3.7 55.9 1.0
CB B:LEU56 4.1 52.8 1.0
C17 B:K3L301 4.1 47.3 1.0
CA B:MET66 4.1 47.6 1.0
C B:LEU56 4.1 50.3 1.0
O B:MET66 4.2 44.5 1.0
C B:MET66 4.5 47.0 1.0
O3 B:K3L301 4.5 105.3 1.0
CA B:LEU56 4.6 51.4 1.0
NZ B:LYS70 4.6 79.0 1.0
F1 B:K3L301 4.7 60.6 1.0
OD1 B:ASN57 4.8 43.5 1.0
N B:ASN57 4.8 41.4 1.0
NE2 B:GLN63 4.9 45.9 1.0
C15 B:K3L301 4.9 56.1 1.0

Fluorine binding site 5 out of 24 in 8tqp

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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
C:F301

b:68.7
occ:1.00
 F1 C:K3L301 0.0 68.7 1.0
C18 C:K3L301 1.4 61.6 1.0
C17 C:K3L301 2.3 54.5 1.0
C19 C:K3L301 2.4 68.3 1.0
CG C:LYS70 3.3 64.5 1.0
CD1 C:ILE73 3.3 54.7 1.0
N C:LYS70 3.5 53.6 1.0
CA C:LYS70 3.5 53.3 1.0
CG C:LEU69 3.6 61.4 1.0
C20 C:K3L301 3.6 64.0 1.0
C16 C:K3L301 3.6 57.8 1.0
C C:LEU69 3.8 56.6 1.0
CD2 C:LEU69 3.8 62.6 1.0
CB C:LYS70 3.9 52.4 1.0
CB C:LEU69 4.0 58.9 1.0
O C:MET66 4.0 61.8 1.0
C21 C:K3L301 4.1 56.1 1.0
CD1 C:LEU56 4.2 50.4 1.0
O C:LEU69 4.2 55.5 1.0
CG1 C:ILE73 4.5 57.1 1.0
CA C:LEU69 4.5 57.9 1.0
C35 C:K3L301 4.6 66.9 1.0
CD C:LYS70 4.6 77.4 1.0
F2 C:K3L301 4.7 73.0 1.0
C31 C:K3L301 4.8 70.6 1.0
C32 C:K3L301 4.8 71.9 1.0
C15 C:K3L301 4.8 63.0 1.0
O6 C:K3L301 4.8 68.6 1.0
CD1 C:LEU69 4.8 63.4 1.0
C C:LYS70 4.9 59.4 1.0
OH C:TYR130 4.9 50.8 1.0
CE C:LYS70 4.9 72.7 1.0
CB C:ILE73 4.9 58.8 1.0

Fluorine binding site 6 out of 24 in 8tqp

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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
C:F301

b:73.0
occ:1.00
 F2 C:K3L301 0.0 73.0 1.0
C20 C:K3L301 1.4 64.0 1.0
C19 C:K3L301 2.4 68.3 1.0
C21 C:K3L301 2.4 56.1 1.0
CB C:MET66 3.3 60.0 1.0
CE C:MET66 3.3 76.9 1.0
CG C:MET66 3.4 62.5 1.0
O C:LEU56 3.6 56.7 1.0
C18 C:K3L301 3.6 61.6 1.0
C16 C:K3L301 3.6 57.8 1.0
SD C:MET66 3.9 66.8 1.0
O3 C:K3L301 3.9 135.7 1.0
C C:LEU56 4.1 52.8 1.0
C17 C:K3L301 4.1 54.5 1.0
CB C:LEU56 4.2 49.9 1.0
CA C:MET66 4.3 53.1 1.0
O C:MET66 4.4 61.8 1.0
OD1 C:ASN57 4.6 52.0 1.0
C C:MET66 4.7 54.3 1.0
CA C:LEU56 4.7 47.6 1.0
F1 C:K3L301 4.7 68.7 1.0
N C:ASN57 4.7 47.3 1.0
CE C:LYS70 4.7 72.7 1.0
NE2 C:GLN63 4.8 55.3 1.0
OE1 C:GLN63 4.9 72.9 1.0
C15 C:K3L301 4.9 63.0 1.0
CA C:ASN57 4.9 53.1 1.0

Fluorine binding site 7 out of 24 in 8tqp

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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
D:F301

b:64.4
occ:1.00
 F1 D:K3L301 0.0 64.4 1.0
C18 D:K3L301 1.3 48.6 1.0
C19 D:K3L301 2.3 55.6 1.0
C17 D:K3L301 2.3 42.7 1.0
CD1 D:ILE73 3.2 70.3 1.0
CG D:LYS70 3.4 58.6 1.0
CG D:LEU69 3.4 68.8 1.0
N D:LYS70 3.5 46.6 1.0
CA D:LYS70 3.6 47.1 1.0
C20 D:K3L301 3.6 53.2 1.0
C16 D:K3L301 3.6 48.5 1.0
CD2 D:LEU69 3.7 72.4 1.0
C D:LEU69 3.8 48.3 1.0
CB D:LEU69 3.9 59.8 1.0
O D:MET66 4.0 51.9 1.0
CB D:LYS70 4.0 49.7 1.0
C21 D:K3L301 4.1 44.4 1.0
CD1 D:LEU56 4.1 55.0 1.0
O D:LEU69 4.2 45.1 1.0
CG1 D:ILE73 4.4 65.8 1.0
CA D:LEU69 4.5 50.6 1.0
CD D:LYS70 4.7 66.4 1.0
CD1 D:LEU69 4.7 74.8 1.0
F2 D:K3L301 4.7 69.9 1.0
C31 D:K3L301 4.8 72.8 1.0
C15 D:K3L301 4.8 59.1 1.0
OH D:TYR130 4.9 46.8 1.0
CB D:ILE73 4.9 63.1 1.0
C32 D:K3L301 4.9 71.9 1.0
C D:LYS70 4.9 49.0 1.0
C35 D:K3L301 5.0 82.2 1.0
O6 D:K3L301 5.0 68.7 1.0

Fluorine binding site 8 out of 24 in 8tqp

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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
D:F301

b:69.9
occ:1.00
 F2 D:K3L301 0.0 69.9 1.0
C20 D:K3L301 1.4 53.2 1.0
C21 D:K3L301 2.3 44.4 1.0
C19 D:K3L301 2.4 55.6 1.0
CE D:MET66 3.3 63.4 1.0
CB D:MET66 3.4 51.7 1.0
CG D:MET66 3.4 57.4 1.0
O D:LEU56 3.5 50.6 1.0
C18 D:K3L301 3.6 48.6 1.0
C16 D:K3L301 3.6 48.5 1.0
C D:LEU56 3.9 50.1 1.0
CB D:LEU56 4.0 53.2 1.0
SD D:MET66 4.0 58.7 1.0
C17 D:K3L301 4.1 42.7 1.0
O3 D:K3L301 4.1 122.4 1.0
CA D:MET66 4.4 46.7 1.0
O D:MET66 4.4 51.9 1.0
CA D:LEU56 4.5 51.8 1.0
OD1 D:ASN57 4.6 45.9 1.0
NZ D:LYS70 4.6 74.0 1.0
N D:ASN57 4.6 41.8 1.0
F1 D:K3L301 4.7 64.4 1.0
C D:MET66 4.7 50.9 1.0
C15 D:K3L301 4.8 59.1 1.0
CA D:ASN57 4.9 44.6 1.0
CE D:LYS70 4.9 65.8 1.0
NE2 D:GLN63 4.9 66.7 1.0

Fluorine binding site 9 out of 24 in 8tqp

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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
E:F301

b:56.3
occ:1.00
 F1 E:K3L301 0.0 56.3 1.0
C18 E:K3L301 1.4 56.2 1.0
C17 E:K3L301 2.3 49.2 1.0
C19 E:K3L301 2.3 65.5 1.0
CD1 E:ILE73 3.3 55.1 1.0
CG E:LYS70 3.5 65.8 1.0
CG E:LEU69 3.5 66.5 1.0
N E:LYS70 3.5 56.9 1.0
C20 E:K3L301 3.6 61.4 1.0
C16 E:K3L301 3.6 56.8 1.0
CA E:LYS70 3.7 56.0 1.0
CD2 E:LEU69 3.8 71.9 1.0
C E:LEU69 3.9 60.0 1.0
CB E:LEU69 3.9 70.0 1.0
CD1 E:LEU56 4.0 51.6 1.0
O E:MET66 4.0 41.2 1.0
C21 E:K3L301 4.1 60.6 1.0
CB E:LYS70 4.1 60.0 1.0
O E:LEU69 4.2 58.9 1.0
CG1 E:ILE73 4.4 56.9 1.0
CA E:LEU69 4.5 63.3 1.0
F2 E:K3L301 4.7 85.9 1.0
C31 E:K3L301 4.7 71.5 1.0
CD E:LYS70 4.7 71.4 1.0
CD1 E:LEU69 4.8 61.8 1.0
OH E:TYR130 4.8 58.3 1.0
C15 E:K3L301 4.8 61.6 1.0
C35 E:K3L301 4.8 79.5 1.0
C32 E:K3L301 5.0 70.2 1.0
CB E:ILE73 5.0 59.5 1.0

Fluorine binding site 10 out of 24 in 8tqp

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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
E:F301

b:85.9
occ:1.00
 F2 E:K3L301 0.0 85.9 1.0
C20 E:K3L301 1.4 61.4 1.0
C21 E:K3L301 2.3 60.6 1.0
C19 E:K3L301 2.4 65.5 1.0
CB E:MET66 3.2 46.4 1.0
CG E:MET66 3.3 51.1 1.0
CE E:MET66 3.3 54.1 1.0
O E:LEU56 3.5 48.2 1.0
C18 E:K3L301 3.6 56.2 1.0
C16 E:K3L301 3.6 56.8 1.0
O3 E:K3L301 3.9 136.7 1.0
SD E:MET66 4.0 53.6 1.0
C E:LEU56 4.1 46.8 1.0
C17 E:K3L301 4.1 49.2 1.0
CB E:LEU56 4.2 48.4 1.0
CA E:MET66 4.3 48.0 1.0
O E:MET66 4.4 41.2 1.0
NZ E:LYS70 4.4 80.5 1.0
C E:MET66 4.6 46.0 1.0
CA E:LEU56 4.6 45.5 1.0
OD1 E:ASN57 4.6 46.7 1.0
F1 E:K3L301 4.7 56.3 1.0
N E:ASN57 4.7 43.2 1.0
NE2 E:GLN63 4.8 47.3 1.0
C15 E:K3L301 4.8 61.6 1.0
CE E:LYS70 4.9 77.8 1.0
OE1 E:GLN63 4.9 47.3 1.0
CA E:ASN57 5.0 42.2 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 00:30:58 2024

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