Chlorine in PDB 4dkp: Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50, PDB code: 4dkp was solved by Y.D.Kwon, J.M.Lalonde, D.M.Jones, A.W.Sun, J.R.Courter, T.Soeta, T.Kobayashi, A.M.Princiotto, X.Wu, J.Mascola, A.Schon, E.Freire, J.Sodroski, N.Madani, A.B.Smith Iii, P.D.Kwong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.71 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.666, 68.483, 94.747, 90.00, 91.60, 90.00
R / Rfree (%)	19.9 / 22.5

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50 also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50 (pdb code 4dkp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50, PDB code: 4dkp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:56.6 occ:1.00 CL A:0LL513 0.0 56.6 1.0 C20 A:0LL513 1.7 43.8 1.0 C21 A:0LL513 2.7 39.5 1.0 C19 A:0LL513 2.7 41.8 1.0 F24 A:0LL513 2.9 39.4 1.0 C A:PHE376 3.6 23.6 1.0 CA A:PHE376 3.6 17.7 1.0 CD1 A:PHE382 3.7 30.6 1.0 N A:PHE376 3.8 18.7 1.0 O A:VAL255 3.8 20.1 1.0 O A:PHE376 3.9 22.2 1.0 N A:ASN377 4.0 18.8 1.0 C22 A:0LL513 4.0 37.4 1.0 C18 A:0LL513 4.0 42.8 1.0 CE1 A:PHE382 4.0 28.7 1.0 C A:SER375 4.1 24.5 1.0 OG A:SER375 4.3 30.0 1.0 O A:SER375 4.4 20.9 1.0 CG1 A:VAL255 4.4 17.6 1.0 CB A:ASN377 4.5 22.9 1.0 CB A:SER375 4.5 20.6 1.0 C15 A:0LL513 4.5 43.5 1.0 C A:VAL255 4.6 20.0 1.0 CA A:ASN377 4.7 21.6 1.0 CH2 A:TRP112 4.7 24.4 1.0 CB A:VAL255 4.9 20.3 1.0 CG A:PHE382 4.9 24.5 1.0 CA A:SER375 5.0 18.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 Core in Complex with Aws-I-50 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl513 b:45.4 occ:1.00 CL C:0LL513 0.0 45.4 1.0 C20 C:0LL513 1.7 38.7 1.0 C21 C:0LL513 2.7 45.6 1.0 C19 C:0LL513 2.7 32.6 1.0 F24 C:0LL513 2.9 52.2 1.0 C C:PHE376 3.5 31.1 1.0 CA C:PHE376 3.6 30.9 1.0 O C:VAL255 3.6 29.8 1.0 N C:ASN377 3.6 26.6 1.0 O C:HOH703 3.8 35.0 1.0 CD2 C:PHE382 4.0 31.6 1.0 N C:PHE376 4.0 26.2 1.0 C18 C:0LL513 4.0 46.0 1.0 O C:PHE376 4.0 28.1 1.0 C22 C:0LL513 4.0 43.9 1.0 CH2 C:TRP112 4.1 25.3 1.0 CE2 C:PHE382 4.1 29.7 1.0 CB C:ASN377 4.1 25.0 1.0 CG1 C:VAL255 4.3 24.5 1.0 CA C:ASN377 4.4 23.7 1.0 C C:SER375 4.4 28.4 1.0 O C:SER375 4.5 28.2 1.0 C C:VAL255 4.5 23.4 1.0 C15 C:0LL513 4.6 48.9 1.0 CB C:VAL255 4.6 21.6 1.0 O C:HOH682 4.8 31.9 1.0 CZ3 C:TRP112 4.8 27.1 1.0 CZ2 C:TRP112 4.9 25.1 1.0 OG C:SER375 4.9 32.3 1.0 CB C:PHE376 5.0 27.4 1.0

J.M.Lalonde, Y.D.Kwon, D.M.Jones, A.W.Sun, J.R.Courter, T.Soeta, T.Kobayashi, A.M.Princiotto, X.Wu, A.Schon, E.Freire, P.D.Kwong, J.R.Mascola, J.Sodroski, N.Madani, A.B.Smith. Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule Hiv-1 Entry Inhibitors. J.Med.Chem. V. 55 4382 2012.
ISSN: ISSN 0022-2623
PubMed: 22497421
DOI: 10.1021/JM300265J