Chlorine in PDB 5f4u: Hiv-1 GP120 Complex with Bnm-IV-197

The structure of Hiv-1 GP120 Complex with Bnm-IV-197, PDB code: 5f4u was solved by S.Liang, W.A.Hendrickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.40 / 3.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.439, 128.123, 193.599, 90.00, 90.00, 90.00
R / Rfree (%)	21.8 / 28

The structure of Hiv-1 GP120 Complex with Bnm-IV-197 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Hiv-1 GP120 Complex with Bnm-IV-197 (pdb code 5f4u). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Hiv-1 GP120 Complex with Bnm-IV-197, PDB code: 5f4u:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 GP120 Complex with Bnm-IV-197


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 Bnm-IV-197 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:20.0 occ:1.00 CLAE A:5VH507 0.0 20.0 1.0 CAD A:5VH507 1.7 20.0 1.0 CAF A:5VH507 2.7 20.0 1.0 CAB A:5VH507 2.7 20.0 1.0 FAC A:5VH507 2.9 20.0 1.0 O A:VAL255 3.2 95.6 1.0 CA A:PHE376 3.4 82.8 1.0 CG1 A:VAL255 3.5 89.8 1.0 C A:PHE376 3.7 78.3 1.0 N A:ASN377 3.7 77.6 1.0 C A:VAL255 3.9 78.9 1.0 O A:SER375 4.0 74.6 1.0 N A:PHE376 4.0 73.9 1.0 CAG A:5VH507 4.0 20.0 1.0 CAA A:5VH507 4.0 20.0 1.0 CB A:VAL255 4.1 94.9 1.0 C A:SER375 4.2 83.1 1.0 CE2 A:PHE382 4.3 93.4 1.0 CD2 A:PHE382 4.4 75.2 1.0 N A:SER256 4.4 85.5 1.0 O A:PHE376 4.5 66.4 1.0 CAH A:5VH507 4.5 20.0 1.0 CA A:SER256 4.5 87.9 1.0 CH2 A:TRP112 4.6 90.0 1.0 CB A:ASN377 4.6 98.3 1.0 CB A:PHE376 4.7 80.9 1.0 CA A:VAL255 4.7 61.6 1.0 CA A:ASN377 4.7 83.7 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 GP120 Complex with Bnm-IV-197


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 Bnm-IV-197 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl508 b:20.0 occ:1.00 CLAE B:5VH508 0.0 20.0 1.0 CAD B:5VH508 1.7 20.0 1.0 CAB B:5VH508 2.7 20.0 1.0 CAF B:5VH508 2.7 20.0 1.0 FAC B:5VH508 2.9 20.0 1.0 O B:VAL255 3.3 83.2 1.0 CA B:PHE376 3.4 70.0 1.0 CG1 B:VAL255 3.4 67.2 1.0 C B:PHE376 3.6 68.6 1.0 N B:ASN377 3.7 69.0 1.0 N B:PHE376 3.9 60.8 1.0 C B:VAL255 3.9 77.1 1.0 CAG B:5VH508 4.0 20.0 1.0 CAA B:5VH508 4.0 20.0 1.0 CB B:VAL255 4.1 62.1 1.0 O B:PHE376 4.2 56.0 1.0 O B:SER375 4.2 46.1 1.0 C B:SER375 4.2 59.7 1.0 CH2 B:TRP112 4.4 60.4 1.0 N B:SER256 4.4 78.1 1.0 CB B:ASN377 4.5 91.3 1.0 CA B:SER256 4.5 66.4 1.0 CAH B:5VH508 4.5 20.0 1.0 CD2 B:PHE382 4.6 70.7 1.0 CA B:ASN377 4.6 81.5 1.0 CB B:PHE376 4.7 60.8 1.0 CA B:VAL255 4.7 60.2 1.0 CE2 B:PHE382 4.8 57.4 1.0 OG B:SER375 4.9 73.1 1.0

B.Melillo, S.Liang, J.Park, A.Schon, J.R.Courter, J.M.Lalonde, D.J.Wendler, A.M.Princiotto, M.S.Seaman, E.Freire, J.Sodroski, N.Madani, W.A.Hendrickson, A.B.Smith. Small-Molecule CD4-Mimics: Structure-Based Optimization of Hiv-1 Entry Inhibition. Acs Med Chem Lett V. 7 330 2016.
ISSN: ISSN 1948-5875
PubMed: 26985324
DOI: 10.1021/ACSMEDCHEMLETT.5B00471