Atomistry » Chlorine » PDB 5jen-5jkc » 5jfp
Atomistry »
  Chlorine »
    PDB 5jen-5jkc »
      5jfp »

Chlorine in PDB 5jfp: Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1')

Protein crystallography data

The structure of Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1'), PDB code: 5jfp was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.49
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.100, 86.140, 45.949, 90.00, 90.00, 90.00
R / Rfree (%) 21.3 / 23.7

Other elements in 5jfp:

The structure of Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1') also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1') (pdb code 5jfp). 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 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1'), PDB code: 5jfp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 5jfp

Go back to Chlorine Binding Sites List in 5jfp
Chlorine binding site 1 out of 2 in the Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1')


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1') within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:15.9
occ:1.00
N A:THR74 3.2 12.4 1.0
ND2 A:ASN88 3.3 11.8 1.0
CA A:GLY73 3.8 13.5 1.0
CB A:ASN88 3.8 9.4 1.0
OG1 A:THR74 3.9 15.7 1.0
CB A:THR74 3.9 15.0 1.0
C A:GLY73 4.0 12.8 1.0
CG A:ASN88 4.0 14.4 1.0
CA A:THR74 4.2 11.7 1.0
O A:HOH627 4.3 25.4 1.0
O A:THR74 4.7 12.9 1.0
O A:ASN88 4.7 10.1 1.0
CA A:ASN88 4.9 7.8 1.0
C A:THR74 5.0 12.6 1.0

Chlorine binding site 2 out of 2 in 5jfp

Go back to Chlorine Binding Sites List in 5jfp
Chlorine binding site 2 out of 2 in the Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1')


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Hiv-1 Wild Type Protease with Grl-097-13A (A Adamantane P1-Ligand with Bis-Thf in P2 and Isobutylamine in P1') within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:16.8
occ:1.00
NE1 B:TRP6 3.2 11.5 1.0
O B:HOH379 3.3 35.5 1.0
O A:HOH619 3.4 13.9 1.0
CZ2 B:TRP6 3.9 11.4 1.0
CE2 B:TRP6 3.9 10.8 1.0
CG2 B:THR4 4.1 15.0 1.0
CD1 B:TRP6 4.4 10.9 1.0
CB B:THR4 4.8 13.6 1.0

Reference:

A.K.Ghosh, H.L.Osswald, K.Glauninger, J.Agniswamy, Y.F.Wang, H.Hayashi, M.Aoki, I.T.Weber, H.Mitsuya. Probing Lipophilic Adamantyl Group As the P1-Ligand For Hiv-1 Protease Inhibitors: Design, Synthesis, Protein X-Ray Structural Studies, and Biological Evaluation. J.Med.Chem. V. 59 6826 2016.
ISSN: ISSN 0022-2623
PubMed: 27389367
DOI: 10.1021/ACS.JMEDCHEM.6B00639
Page generated: Sat Jul 12 03:35:56 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy