Atomistry » Chlorine » PDB 2a7d-2aj4 » 2aid
Atomistry »
  Chlorine »
    PDB 2a7d-2aj4 »
      2aid »

Chlorine in PDB 2aid: Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design

Enzymatic activity of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design

All present enzymatic activity of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design:
3.4.23.16;

Protein crystallography data

The structure of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design, PDB code: 2aid was solved by E.E.Rutenber, E.B.Fauman, R.J.Keenan, R.M.Stroud, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 7.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.500, 60.400, 62.200, 90.00, 90.00, 90.00
R / Rfree (%) 17.9 / n/a

Other elements in 2aid:

The structure of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design also contains other interesting chemical elements:

Fluorine (F) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design (pdb code 2aid). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design, PDB code: 2aid:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
Chlorine binding site 1 out of 4 in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:28.4
occ:1.00
 N1 A:THK201 3.0 27.9 1.0
N A:ILE50 3.3 26.9 1.0
N B:ILE50 3.3 24.1 1.0
C6 A:THK201 3.5 25.6 1.0
CG1 A:ILE50 3.6 32.9 1.0
CB B:ILE50 3.6 27.6 1.0
CG1 B:ILE50 3.6 27.8 1.0
C5 A:THK201 3.6 23.6 1.0
C2 A:THK201 3.6 24.1 1.0
C3 A:THK201 3.7 21.3 1.0
O A:HOH461 3.7 36.0 1.0
CA A:GLY49 3.9 25.2 1.0
CG2 A:ILE50 3.9 29.5 1.0
C7 A:THK201 4.0 25.6 1.0
C8 A:THK201 4.0 28.4 1.0
C A:GLY49 4.0 25.4 1.0
CA B:ILE50 4.0 25.3 1.0
CB A:ILE50 4.1 28.8 1.0
CA B:GLY49 4.1 21.5 1.0
C4 A:THK201 4.2 23.9 1.0
C21 A:THK201 4.2 21.3 1.0
C B:GLY49 4.2 21.6 1.0
CA A:ILE50 4.3 29.3 1.0
O B:ILE50 4.4 23.7 1.0
C B:ILE50 4.7 24.2 1.0
C20 A:THK201 4.7 22.8 1.0
CD1 A:ILE50 4.9 37.1 1.0

Chlorine binding site 2 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
Chlorine binding site 2 out of 4 in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl201

b:28.6
occ:1.00
 CL6 A:THK201 0.0 28.6 1.0
C23 A:THK201 1.7 24.4 1.0
C24 A:THK201 2.7 21.4 1.0
C22 A:THK201 2.7 21.3 1.0
C13 B:THK202 3.2 45.0 1.0
CL B:CL204 3.3 56.4 1.0
S58 B:THK202 3.4 57.2 1.0
CG A:PRO81 3.5 18.8 1.0
CG1 A:VAL82 3.6 14.4 1.0
C9 B:THK202 3.7 49.1 1.0
CB A:PRO81 3.8 17.6 1.0
C10 B:THK202 4.0 51.2 1.0
C14 B:THK202 4.0 42.6 1.0
C21 A:THK201 4.0 21.3 1.0
C25 A:THK201 4.0 22.2 1.0
C12 B:THK202 4.1 46.5 1.0
C2 B:THK202 4.1 30.4 1.0
CB A:VAL82 4.2 12.0 1.0
C3 B:THK202 4.5 29.4 1.0
N1 B:THK202 4.5 29.1 1.0
C8 B:THK202 4.5 42.5 1.0
C20 A:THK201 4.6 22.8 1.0
C A:PRO81 4.6 17.9 1.0
N A:VAL82 4.6 16.4 1.0
CA A:PRO81 4.7 17.1 1.0
CD A:PRO81 4.9 16.7 1.0

Chlorine binding site 3 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
Chlorine binding site 3 out of 4 in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:56.4
occ:1.00
 N1 B:THK202 2.8 29.1 1.0
C9 B:THK202 3.0 49.1 1.0
O B:GLY48 3.1 17.1 1.0
CL6 A:THK201 3.3 28.6 1.0
C2 B:THK202 3.5 30.4 1.0
C6 B:THK202 3.5 31.2 1.0
C7 B:THK202 3.5 38.0 1.0
O B:HOH388 3.8 22.9 1.0
C8 B:THK202 3.8 42.5 1.0
C3 B:THK202 3.8 29.4 1.0
C5 B:THK202 3.8 28.7 1.0
C23 A:THK201 3.9 24.4 1.0
C B:GLY48 4.0 18.4 1.0
C10 B:THK202 4.2 51.2 1.0
C22 A:THK201 4.3 21.3 1.0
S58 B:THK202 4.3 57.2 1.0
C4 B:THK202 4.4 28.4 1.0
CA B:GLY48 4.6 18.7 1.0
N B:GLY48 4.7 18.5 1.0
C24 A:THK201 4.8 21.4 1.0
C25 B:THK202 4.8 22.3 1.0
C13 B:THK202 4.9 45.0 1.0
CG A:PRO81 5.0 18.8 1.0

Chlorine binding site 4 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
Chlorine binding site 4 out of 4 in the Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease: Developing A Cycle of Structure-Based Drug Design within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl202

b:25.5
occ:1.00
 CL6 B:THK202 0.0 25.5 1.0
C23 B:THK202 1.7 26.6 1.0
C24 B:THK202 2.7 26.8 1.0
C22 B:THK202 2.7 21.3 1.0
CG2 B:VAL32 3.5 22.4 1.0
CG2 A:ILE50 3.6 29.5 1.0
CD1 B:ILE84 3.7 17.1 1.0
C2 A:THK201 3.8 24.1 1.0
CG1 A:ILE50 3.8 32.9 1.0
C25 B:THK202 4.0 22.3 1.0
C21 B:THK202 4.0 20.5 1.0
C3 A:THK201 4.1 21.3 1.0
CB A:ILE50 4.2 28.8 1.0
CD1 B:ILE47 4.2 23.8 1.0
CG1 B:VAL32 4.3 13.4 1.0
CB B:VAL32 4.5 17.0 1.0
CD1 A:ILE50 4.5 37.1 1.0
C20 B:THK202 4.5 24.8 1.0
N1 A:THK201 4.7 27.9 1.0
CG1 B:ILE84 4.7 14.8 1.0
CG2 B:ILE84 4.8 13.2 1.0
CB B:ILE84 4.9 12.4 1.0
C7 A:THK201 5.0 25.6 1.0

Reference:

E.Rutenber, E.B.Fauman, R.J.Keenan, S.Fong, P.S.Furth, P.R.Ortiz De Montellano, E.Meng, I.D.Kuntz, D.L.Decamp, R.Salto, J.R.Rose, C.S.Craik, R.M.Stroud. Structure of A Non-Peptide Inhibitor Complexed with Hiv-1 Protease. Developing A Cycle of Structure-Based Drug Design. J.Biol.Chem. V. 268 15343 1993.
ISSN: ISSN 0021-9258
PubMed: 8340363
Page generated: Thu Jul 10 21:08:49 2025

Last articles

Cl in 2VYX
Cl in 2W0R
Cl in 2W0D
Cl in 2VX3
Cl in 2VZ5
Cl in 2VYO
Cl in 2VYA
Cl in 2VY3
Cl in 2VY0
Cl in 2VXT
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy