Chlorine in PDB 5f4r: Hiv-1 GP120 Complex with Bnw-IV-147

The structure of Hiv-1 GP120 Complex with Bnw-IV-147, PDB code: 5f4r 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)	48.02 / 2.80
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	67.679, 127.357, 192.064, 90.00, 90.00, 90.00
R / Rfree (%)	25.7 / 29.7

The structure of Hiv-1 GP120 Complex with Bnw-IV-147 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Hiv-1 GP120 Complex with Bnw-IV-147 (pdb code 5f4r). 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 Bnw-IV-147, PDB code: 5f4r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Hiv-1 GP120 Complex with Bnw-IV-147


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 Bnw-IV-147 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl508 b:0.4 occ:1.00 CLAE A:5VF508 0.0 0.4 1.0 CAD A:5VF508 1.7 83.9 1.0 CAF A:5VF508 2.7 84.6 1.0 CAB A:5VF508 2.7 79.9 1.0 FAC A:5VF508 3.0 88.2 1.0 C A:PHE376 3.0 47.6 1.0 CA A:PHE376 3.1 48.0 1.0 O A:PHE376 3.2 45.1 1.0 N A:PHE376 3.4 43.9 1.0 N A:ASN377 3.5 49.4 1.0 CD2 A:PHE382 3.6 43.1 1.0 CE2 A:PHE382 4.0 48.2 1.0 C A:SER375 4.0 46.7 1.0 CAG A:5VF508 4.0 74.5 1.0 CAA A:5VF508 4.0 90.5 1.0 O A:VAL255 4.0 51.0 1.0 CA A:ASN377 4.2 47.9 1.0 CB A:ASN377 4.2 49.3 1.0 O A:SER375 4.2 45.5 1.0 CG1 A:VAL255 4.4 54.1 1.0 CAH A:5VF508 4.5 79.8 1.0 CB A:PHE376 4.6 50.5 1.0 CB A:SER375 4.6 44.8 1.0 CH2 A:TRP112 4.7 53.2 1.0 OG A:SER375 4.7 48.3 1.0 CG A:PHE382 4.8 40.0 1.0 C A:VAL255 4.8 49.8 1.0 CA A:SER375 4.9 50.3 1.0

Chlorine binding site 2 out of 2 in the Hiv-1 GP120 Complex with Bnw-IV-147


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 Bnw-IV-147 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl508 b:0.4 occ:1.00 CLAE C:5VF508 0.0 0.4 1.0 CAD C:5VF508 1.7 83.9 1.0 CAF C:5VF508 2.7 84.6 1.0 CAB C:5VF508 2.7 79.9 1.0 C C:PHE376 3.0 44.4 1.0 FAC C:5VF508 3.0 88.2 1.0 O C:PHE376 3.1 37.2 1.0 CA C:PHE376 3.2 43.7 1.0 N C:ASN377 3.4 43.8 1.0 N C:PHE376 3.5 39.0 1.0 CD2 C:PHE382 3.7 44.4 1.0 CAG C:5VF508 4.0 74.5 1.0 CAA C:5VF508 4.0 90.5 1.0 C C:SER375 4.0 38.4 1.0 O C:VAL255 4.1 54.5 1.0 CB C:ASN377 4.1 42.0 1.0 CA C:ASN377 4.1 37.1 1.0 O C:SER375 4.2 35.4 1.0 CE2 C:PHE382 4.2 44.1 1.0 CG1 C:VAL255 4.5 45.0 1.0 CAH C:5VF508 4.5 79.8 1.0 CH2 C:TRP112 4.6 47.4 1.0 CB C:PHE376 4.6 34.1 1.0 CG C:PHE382 4.8 46.8 1.0 C C:VAL255 4.8 46.5 1.0 OG C:SER375 4.9 36.6 1.0 CB C:SER375 4.9 34.3 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