Chlorine in PDB 4i54: Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 H375S Core in Complex with Dmj-II-121

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 H375S Core in Complex with Dmj-II-121, PDB code: 4i54 was solved by M.Le-Khac, W.A.Hendrickson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.63 / 2.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.324, 68.775, 94.443, 90.00, 90.89, 90.00
R / Rfree (%)	19.6 / 26.1

The structure of Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 H375S Core in Complex with Dmj-II-121 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 H375S Core in Complex with Dmj-II-121 (pdb code 4i54). 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 H375S Core in Complex with Dmj-II-121, PDB code: 4i54:
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 H375S Core in Complex with Dmj-II-121


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 H375S Core in Complex with Dmj-II-121 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:34.9 occ:1.00 CL1 A:1C1501 0.0 34.9 1.0 C24 A:1C1501 1.7 29.0 1.0 C22 A:1C1501 2.7 28.6 1.0 C26 A:1C1501 2.8 29.6 1.0 F23 A:1C1501 2.9 28.1 1.0 CA A:PHE376 3.5 28.3 1.0 C A:PHE376 3.5 36.5 1.0 CD1 A:PHE382 3.7 30.3 1.0 N A:PHE376 3.8 33.1 1.0 O A:PHE376 3.8 34.3 1.0 N A:ASN377 3.9 41.2 1.0 CE1 A:PHE382 3.9 41.1 1.0 C21 A:1C1501 3.9 29.0 1.0 O A:VAL255 4.0 47.2 1.0 C27 A:1C1501 4.0 36.0 1.0 C A:SER375 4.2 32.4 1.0 CG1 A:VAL255 4.3 27.8 1.0 O A:SER375 4.4 28.6 1.0 CB A:ASN377 4.4 40.8 1.0 C20 A:1C1501 4.4 41.0 1.0 CH2 A:TRP112 4.5 41.3 1.0 CA A:ASN377 4.6 40.5 1.0 C A:VAL255 4.6 35.9 1.0 OG A:SER375 4.7 53.8 1.0 CB A:VAL255 4.8 31.3 1.0 CB A:SER375 4.9 29.5 1.0 CB A:PHE376 4.9 41.5 1.0 CG A:PHE382 5.0 42.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Clade A/E 93TH057 Hiv-1 GP120 H375S Core in Complex with Dmj-II-121


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 H375S Core in Complex with Dmj-II-121 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:55.6 occ:1.00 CL1 B:1C1501 0.0 55.6 1.0 C24 B:1C1501 1.8 51.7 1.0 C26 B:1C1501 2.8 49.6 1.0 C22 B:1C1501 2.8 49.0 1.0 F23 B:1C1501 3.1 48.2 1.0 C B:PHE376 3.4 55.2 1.0 CA B:PHE376 3.5 45.8 1.0 CD1 B:PHE382 3.6 59.7 1.0 N B:ASN377 3.7 44.3 1.0 N B:PHE376 3.8 47.2 1.0 O B:PHE376 3.8 48.5 1.0 CE1 B:PHE382 3.8 59.8 1.0 O B:VAL255 3.9 49.1 1.0 C27 B:1C1501 4.0 66.3 1.0 C21 B:1C1501 4.0 50.2 1.0 CG1 B:VAL255 4.2 46.3 1.0 CB B:ASN377 4.3 48.5 1.0 C B:SER375 4.3 53.6 1.0 CA B:ASN377 4.4 51.5 1.0 CH2 B:TRP112 4.5 55.8 1.0 C20 B:1C1501 4.5 62.8 1.0 O B:SER375 4.6 49.4 1.0 C B:VAL255 4.7 44.9 1.0 OG B:SER375 4.8 65.5 1.0 CB B:VAL255 4.8 44.9 1.0 CB B:SER375 4.9 64.5 1.0 CG B:PHE382 4.9 52.2 1.0 CB B:PHE376 5.0 45.0 1.0

J.M.Lalonde, M.Le-Khac, D.M.Jones, J.R.Courter, J.Park, A.Schon, A.M.Princiotto, X.Wu, J.R.Mascola, E.Freire, J.Sodroski, N.Madani, W.A.Hendrickson, A.B.Smith. Structure-Based Design and Synthesis of An Hiv-1 Entry Inhibitor Exploiting X-Ray and Thermodynamic Characterization. Acs Med Chem Lett V. 4 338 2013.
PubMed: 23667716
DOI: 10.1021/ML300407Y