Chlorine in PDB 7tjo: Hiv-1 GP120 Complex with Cjf-II-197-S

The structure of Hiv-1 GP120 Complex with Cjf-II-197-S, PDB code: 7tjo was solved by Z.Gong, W.A.Hendrickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.93 / 3.07
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	71.339, 121.826, 195.724, 90, 90, 90
R / Rfree (%)	22.9 / 26.8

The structure of Hiv-1 GP120 Complex with Cjf-II-197-S also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Chlorine atom in the Hiv-1 GP120 Complex with Cjf-II-197-S (pdb code 7tjo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Hiv-1 GP120 Complex with Cjf-II-197-S, PDB code: 7tjo:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Hiv-1 GP120 Complex with Cjf-II-197-S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 GP120 Complex with Cjf-II-197-S within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:57.1 occ:1.00 CL09 D:I6Q501 0.0 57.1 1.0 C08 D:I6Q501 1.8 34.2 1.0 C10 D:I6Q501 2.7 39.9 1.0 C07 D:I6Q501 2.8 28.8 1.0 F11 D:I6Q501 2.9 45.3 1.0 C D:PHE376 3.4 45.8 1.0 CA D:PHE376 3.5 45.3 1.0 N D:ASN377 3.6 40.9 1.0 CG1 D:VAL255 3.7 43.3 1.0 CD2 D:PHE382 3.7 46.5 1.0 O D:PHE376 3.8 54.9 1.0 N D:PHE376 3.9 43.0 1.0 C06 D:I6Q501 4.1 38.8 1.0 CE2 D:PHE382 4.1 47.8 1.0 C12 D:I6Q501 4.1 45.8 1.0 O D:VAL255 4.1 46.8 1.0 CH2 D:TRP112 4.1 42.1 1.0 CB D:ASN377 4.2 51.5 1.0 CA D:ASN377 4.3 51.3 1.0 C D:SER375 4.5 37.8 1.0 C05 D:I6Q501 4.6 48.8 1.0 O D:SER375 4.7 44.8 1.0 CB D:VAL255 4.7 30.6 1.0 CZ3 D:TRP112 4.8 48.9 1.0 C D:VAL255 4.8 38.3 1.0 CB D:PHE376 4.8 48.9 1.0 CG D:PHE382 4.9 47.0 1.0 CZ2 D:TRP112 5.0 39.1 1.0 ND2 D:ASN377 5.0 55.1 1.0

Chlorine binding site 2 out of 4 in the Hiv-1 GP120 Complex with Cjf-II-197-S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 GP120 Complex with Cjf-II-197-S within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:51.8 occ:1.00 CL09 A:I6Q501 0.0 51.8 1.0 C08 A:I6Q501 1.8 37.0 1.0 C10 A:I6Q501 2.7 41.7 1.0 C07 A:I6Q501 2.8 40.7 1.0 F11 A:I6Q501 2.9 55.7 1.0 C A:PHE376 3.4 47.4 1.0 CA A:PHE376 3.5 40.5 1.0 N A:ASN377 3.6 42.1 1.0 CG1 A:VAL255 3.7 42.0 1.0 CD2 A:PHE382 3.7 38.1 1.0 O A:PHE376 3.8 46.5 1.0 N A:PHE376 3.9 39.2 1.0 C06 A:I6Q501 4.1 48.2 1.0 CE2 A:PHE382 4.1 38.3 1.0 C12 A:I6Q501 4.1 40.3 1.0 O A:VAL255 4.1 40.1 1.0 CH2 A:TRP112 4.1 37.0 1.0 CB A:ASN377 4.2 39.5 1.0 CA A:ASN377 4.3 35.4 1.0 C A:SER375 4.5 43.9 1.0 C05 A:I6Q501 4.6 48.4 1.0 O A:SER375 4.7 46.5 1.0 CB A:VAL255 4.7 42.5 1.0 CZ3 A:TRP112 4.8 41.1 1.0 C A:VAL255 4.8 34.4 1.0 CB A:PHE376 4.8 40.2 1.0 CG A:PHE382 4.9 37.8 1.0 CZ2 A:TRP112 5.0 43.0 1.0 ND2 A:ASN377 5.0 41.5 1.0

Chlorine binding site 3 out of 4 in the Hiv-1 GP120 Complex with Cjf-II-197-S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Hiv-1 GP120 Complex with Cjf-II-197-S within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:96.4 occ:1.00 CL09 C:I6Q501 0.0 96.4 1.0 C08 C:I6Q501 1.8 26.7 1.0 C10 C:I6Q501 2.7 33.8 1.0 C07 C:I6Q501 2.8 29.3 1.0 F11 C:I6Q501 2.9 64.9 1.0 C C:PHE376 3.4 45.0 1.0 CA C:PHE376 3.5 43.7 1.0 N C:ASN377 3.6 38.4 1.0 CG1 C:VAL255 3.7 45.2 1.0 CD2 C:PHE382 3.7 41.6 1.0 O C:PHE376 3.8 46.3 1.0 N C:PHE376 3.9 39.1 1.0 C06 C:I6Q501 4.1 32.4 1.0 CE2 C:PHE382 4.1 43.0 1.0 C12 C:I6Q501 4.1 30.9 1.0 O C:VAL255 4.1 44.4 1.0 CH2 C:TRP112 4.1 41.0 1.0 CB C:ASN377 4.2 45.5 1.0 CA C:ASN377 4.3 38.5 1.0 C C:SER375 4.5 36.2 1.0 C05 C:I6Q501 4.6 33.4 1.0 O C:SER375 4.7 40.1 1.0 CB C:VAL255 4.7 42.5 1.0 CZ3 C:TRP112 4.8 35.2 1.0 C C:VAL255 4.8 40.6 1.0 CB C:PHE376 4.8 38.7 1.0 CG C:PHE382 4.9 42.1 1.0 CZ2 C:TRP112 5.0 43.4 1.0 ND2 C:ASN377 5.0 39.0 1.0

Chlorine binding site 4 out of 4 in the Hiv-1 GP120 Complex with Cjf-II-197-S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Hiv-1 GP120 Complex with Cjf-II-197-S within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:54.0 occ:1.00 CL09 B:I6Q501 0.0 54.0 1.0 C08 B:I6Q501 1.8 35.4 1.0 C10 B:I6Q501 2.7 42.2 1.0 C07 B:I6Q501 2.8 40.6 1.0 F11 B:I6Q501 2.9 53.7 1.0 C B:PHE376 3.4 43.8 1.0 CA B:PHE376 3.5 41.6 1.0 N B:ASN377 3.6 32.9 1.0 CG1 B:VAL255 3.7 48.8 1.0 CD2 B:PHE382 3.7 28.4 1.0 O B:PHE376 3.8 46.5 1.0 N B:PHE376 3.9 39.7 1.0 C06 B:I6Q501 4.1 47.8 1.0 CE2 B:PHE382 4.1 29.1 1.0 C12 B:I6Q501 4.1 44.9 1.0 O B:VAL255 4.1 42.5 1.0 CH2 B:TRP112 4.1 42.4 1.0 CB B:ASN377 4.2 34.9 1.0 CA B:ASN377 4.3 38.3 1.0 C B:SER375 4.5 40.9 1.0 C05 B:I6Q501 4.6 47.9 1.0 O B:SER375 4.7 54.8 1.0 CB B:VAL255 4.7 44.3 1.0 CZ3 B:TRP112 4.8 35.5 1.0 C B:VAL255 4.8 46.0 1.0 CB B:PHE376 4.8 39.5 1.0 CG B:PHE382 4.9 33.0 1.0 CZ2 B:TRP112 5.0 52.5 1.0 ND2 B:ASN377 5.0 52.9 1.0

C.Chaplain, C.J.Fritschi, S.Anang, Z.Gong, J.Richard, C.Bourassa, S.Liang, M.Mohammadi, J.Park, A.Finzi, N.Madani, J.G.Sodroski, C.F.Abrams, W.A.Hendrickson, A.B.Smith. Structural and Functional Characterization of Indane-Core CD4-Mimetic Compounds Substituted with Heterocyclic Amines Acs Medicinal Chemistry V. 14 51 2023LETTERS.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.2C00376