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Chlorine in PDB 8fiu: Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold

Protein crystallography data

The structure of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold, PDB code: 8fiu was solved by R.T.Nolte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.18 / 1.56
Space group P 6
Cell size a, b, c (Å), α, β, γ (°) 156.197, 156.197, 56.224, 90, 90, 120
R / Rfree (%) 16.1 / 19.4

Other elements in 8fiu:

The structure of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold also contains other interesting chemical elements:

Fluorine (F) 18 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold (pdb code 8fiu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold, PDB code: 8fiu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 8fiu

Go back to Chlorine Binding Sites List in 8fiu
Chlorine binding site 1 out of 3 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl304

b:26.6
occ:1.00
CL55 A:Y05304 0.0 26.6 1.0
C54 A:Y05304 1.7 23.0 1.0
C53 A:Y05304 2.6 24.7 1.0
H94 A:Y05304 2.7 29.7 1.0
C56 A:Y05304 2.8 20.1 1.0
H95 A:Y05304 2.9 36.3 1.0
N58 A:Y05304 3.2 30.2 1.0
HG22 A:ILE73 3.2 28.3 1.0
OD1 A:ASN74 3.3 28.8 1.0
C57 A:Y05304 3.4 25.6 1.0
HB A:ILE73 3.4 27.6 1.0
HG21 A:ILE73 3.5 28.3 1.0
O A:HOH445 3.5 29.7 1.0
HD21 A:ASN74 3.6 43.2 1.0
CG2 A:ILE73 3.7 23.5 1.0
HA A:LYS70 3.7 28.7 1.0
HG2 A:LYS70 3.7 38.5 1.0
HB3 A:LYS70 3.7 29.6 1.0
CG A:ASN74 3.8 27.2 1.0
O A:LYS70 3.8 26.1 1.0
ND2 A:ASN74 3.9 36.0 1.0
C52 A:Y05304 4.0 22.7 1.0
O A:HOH472 4.0 28.3 1.0
C66 A:Y05304 4.0 23.0 1.0
CB A:ILE73 4.1 22.9 1.0
HE3 A:LYS70 4.1 52.8 1.0
HD13 A:ILE73 4.2 27.8 1.0
O A:HOH564 4.3 29.2 1.0
CA A:LYS70 4.3 23.9 1.0
CB A:LYS70 4.3 24.6 1.0
HB1 A:ALA105 4.3 28.2 1.0
H A:ASN74 4.3 26.9 1.0
CG A:LYS70 4.4 32.0 1.0
HE2 A:LYS70 4.4 52.8 1.0
C A:LYS70 4.5 26.9 1.0
HD12 A:ILE73 4.5 27.8 1.0
HD22 A:ASN74 4.5 43.2 1.0
C51 A:Y05304 4.5 20.9 1.0
N A:ASN74 4.5 22.4 1.0
HG23 A:ILE73 4.6 28.3 1.0
H93 A:Y05304 4.7 27.3 1.0
N63 A:Y05304 4.7 28.5 1.0
S59 A:Y05304 4.7 31.0 1.0
CE A:LYS70 4.7 43.9 1.0
CD1 A:ILE73 4.7 23.2 1.0
HA A:ASN74 4.8 30.7 1.0
O61 A:Y05304 4.8 32.4 1.0
H86 A:Y05304 4.8 27.1 1.0
CB A:ASN74 4.9 27.2 1.0
C A:ILE73 4.9 21.4 1.0
N64 A:Y05304 4.9 25.5 1.0
CB A:ALA105 5.0 23.5 1.0

Chlorine binding site 2 out of 3 in 8fiu

Go back to Chlorine Binding Sites List in 8fiu
Chlorine binding site 2 out of 3 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl303

b:27.7
occ:1.00
CL55 B:Y05303 0.0 27.7 1.0
C54 B:Y05303 1.7 22.2 1.0
C53 B:Y05303 2.6 25.9 1.0
H94 B:Y05303 2.7 31.2 1.0
C56 B:Y05303 2.7 23.4 1.0
H95 B:Y05303 2.8 38.2 1.0
N58 B:Y05303 3.1 31.8 1.0
HG22 B:ILE73 3.1 30.9 1.0
OD1 B:ASN74 3.3 32.2 1.0
C57 B:Y05303 3.3 25.6 1.0
HG21 B:ILE73 3.5 30.9 1.0
HB B:ILE73 3.5 26.8 1.0
HD21 B:ASN74 3.5 39.9 1.0
O B:HOH441 3.6 31.2 1.0
CG2 B:ILE73 3.7 25.7 1.0
HA B:LYS70 3.7 28.3 1.0
HG2 B:LYS70 3.7 35.8 1.0
HB3 B:LYS70 3.7 34.6 1.0
CG B:ASN74 3.7 29.3 1.0
O B:LYS70 3.8 27.8 1.0
HE3 B:LYS70 3.8 46.2 1.0
ND2 B:ASN74 3.9 33.2 1.0
C52 B:Y05303 3.9 24.4 1.0
C66 B:Y05303 4.0 25.5 1.0
O B:HOH471 4.1 30.6 1.0
CB B:ILE73 4.1 22.2 1.0
O B:HOH525 4.2 32.4 1.0
CA B:LYS70 4.3 23.6 1.0
CB B:LYS70 4.3 28.8 1.0
HD12 B:ILE73 4.4 28.3 1.0
HB1 B:ALA105 4.4 31.3 1.0
CG B:LYS70 4.4 29.8 1.0
H B:ASN74 4.4 31.4 1.0
C B:LYS70 4.4 24.6 1.0
HE2 B:LYS70 4.4 46.2 1.0
HD13 B:ILE73 4.5 28.3 1.0
HD22 B:ASN74 4.5 39.9 1.0
C51 B:Y05303 4.5 24.7 1.0
HG23 B:ILE73 4.5 30.9 1.0
CE B:LYS70 4.6 38.4 1.0
N B:ASN74 4.6 26.1 1.0
N63 B:Y05303 4.6 27.6 1.0
S59 B:Y05303 4.6 32.6 1.0
H93 B:Y05303 4.6 29.3 1.0
O61 B:Y05303 4.8 35.1 1.0
HA B:ASN74 4.8 33.6 1.0
H86 B:Y05303 4.8 28.8 1.0
CD1 B:ILE73 4.8 23.6 1.0
N64 B:Y05303 4.9 27.8 1.0
CB B:ASN74 4.9 27.7 1.0
C B:ILE73 5.0 23.9 1.0

Chlorine binding site 3 out of 3 in 8fiu

Go back to Chlorine Binding Sites List in 8fiu
Chlorine binding site 3 out of 3 in the Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Potent Long-Acting Inhibitors Targeting Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl303

b:25.8
occ:1.00
CL55 C:Y05303 0.0 25.8 1.0
C54 C:Y05303 1.7 19.9 1.0
C53 C:Y05303 2.6 21.8 1.0
H94 C:Y05303 2.7 26.3 1.0
C56 C:Y05303 2.7 19.5 1.0
H95 C:Y05303 2.8 34.5 1.0
HG22 C:ILE73 3.1 26.7 1.0
N58 C:Y05303 3.1 28.7 1.0
OD1 C:ASN74 3.3 26.1 1.0
C57 C:Y05303 3.4 24.1 1.0
HD21 C:ASN74 3.5 31.9 1.0
HB C:ILE73 3.5 22.2 1.0
O C:HOH444 3.5 29.5 1.0
HG21 C:ILE73 3.6 26.7 1.0
CG C:ASN74 3.7 23.9 1.0
CG2 C:ILE73 3.7 22.2 1.0
HA C:LYS70 3.7 25.8 1.0
HG2 C:LYS70 3.8 30.6 1.0
ND2 C:ASN74 3.8 26.5 1.0
O C:LYS70 3.8 20.8 1.0
HB3 C:LYS70 3.8 26.7 1.0
HE3 C:LYS70 4.0 47.0 1.0
C52 C:Y05303 4.0 19.5 1.0
C66 C:Y05303 4.0 24.8 1.0
CB C:ILE73 4.1 18.5 1.0
O C:HOH489 4.2 26.2 1.0
HE2 C:LYS70 4.2 47.0 1.0
O C:HOH526 4.3 29.3 1.0
H C:ASN74 4.3 25.1 1.0
CA C:LYS70 4.3 21.4 1.0
CB C:LYS70 4.4 22.2 1.0
HD22 C:ASN74 4.4 31.9 1.0
HD13 C:ILE73 4.5 26.8 1.0
CG C:LYS70 4.5 25.5 1.0
C C:LYS70 4.5 20.4 1.0
HB1 C:ALA105 4.5 27.6 1.0
N C:ASN74 4.5 20.9 1.0
CE C:LYS70 4.5 39.1 1.0
C51 C:Y05303 4.5 20.2 1.0
HD12 C:ILE73 4.6 26.8 1.0
HG23 C:ILE73 4.6 26.7 1.0
S59 C:Y05303 4.6 27.6 1.0
H93 C:Y05303 4.7 23.5 1.0
N63 C:Y05303 4.7 26.9 1.0
HA C:ASN74 4.7 25.9 1.0
O61 C:Y05303 4.8 29.0 1.0
CB C:ASN74 4.8 23.7 1.0
H86 C:Y05303 4.9 22.0 1.0
CD1 C:ILE73 4.9 22.3 1.0
C C:ILE73 4.9 21.1 1.0
N64 C:Y05303 4.9 24.4 1.0
CA C:ASN74 5.0 21.5 1.0

Reference:

E.P.Gillis, K.Parcella, M.Bowsher, J.H.Cook, C.Iwuagwu, B.N.Naidu, M.Patel, K.Peese, H.Huang, L.Valera, C.Wang, K.Kieltyka, D.D.Parker, J.Simmermacher, E.Arnoult, R.T.Nolte, L.Wang, J.A.Bender, D.B.Frennesson, M.Saulnier, A.X.Wang, N.A.Meanwell, M.Belema, U.Hanumegowda, S.Jenkins, M.Krystal, J.F.Kadow, M.Cockett, R.Fridell. Potent Long-Acting Inhibitors Targeting the Hiv-1 Capsid Based on A Versatile Quinazolin-4-One Scaffold. J.Med.Chem. V. 66 1941 2023.
ISSN: ISSN 0022-2623
PubMed: 36719971
DOI: 10.1021/ACS.JMEDCHEM.2C01732
Page generated: Sun Jul 13 11:28:17 2025

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