Atomistry » Chlorine » PDB 1ahz-1bxz » 1aid
Atomistry »
  Chlorine »
    PDB 1ahz-1bxz »
      1aid »

Chlorine in PDB 1aid: 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: 1aid 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 / 2.20
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 50.200, 50.200, 100.400, 90.00, 90.00, 90.00
R / Rfree (%) 17.4 / n/a

Other elements in 1aid:

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 1aid). 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: 1aid:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 1aid

Go back to Chlorine Binding Sites List in 1aid
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
B:Cl203

b:23.0
occ:0.50
 CL B:CL203 0.0 23.0 0.5
CL B:CL203 1.3 23.0 0.5
N B:ILE50 3.0 26.7 0.5
N A:ILE50 3.1 27.3 0.5
N1 B:THK201 3.1 76.7 0.5
CA A:GLY49 3.1 33.9 0.5
C6 B:THK201 3.1 77.6 0.5
N1 B:THK201 3.3 76.6 0.5
C5 B:THK201 3.3 72.9 0.5
C6 B:THK201 3.4 77.7 0.5
C5 B:THK201 3.5 72.9 0.5
CG1 B:ILE50 3.5 22.9 0.5
C A:GLY49 3.7 33.8 0.5
CA B:GLY49 3.7 21.3 0.5
CB A:ILE50 3.7 24.8 0.5
CB B:ILE50 3.8 20.7 0.5
C B:GLY49 3.8 27.2 0.5
C2 B:THK201 3.9 76.6 0.5
C7 B:THK201 4.0 75.4 0.5
C3 B:THK201 4.0 70.0 0.5
C7 B:THK201 4.0 75.4 0.5
CA B:ILE50 4.0 25.0 0.5
CA A:ILE50 4.1 24.3 0.5
CD1 A:ILE50 4.2 20.7 0.5
CD1 B:ILE50 4.2 28.2 0.5
C8 B:THK201 4.3 76.2 0.5
C4 B:THK201 4.4 73.0 0.5
N A:GLY49 4.4 34.1 0.5
CG1 A:ILE50 4.4 26.0 0.5
C2 B:THK201 4.4 76.6 0.5
C4 B:THK201 4.5 73.0 0.5
C3 B:THK201 4.5 70.0 0.5
C8 B:THK201 4.6 76.2 0.5
O A:GLY48 4.7 45.7 1.0
CG2 A:ILE50 4.8 26.2 0.5
O A:GLY49 4.9 39.6 0.5
C A:GLY48 4.9 40.0 1.0

Chlorine binding site 2 out of 4 in 1aid

Go back to Chlorine Binding Sites List in 1aid
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
B:Cl203

b:23.0
occ:0.50
 CL B:CL203 0.0 23.0 0.5
CL B:CL203 1.3 23.0 0.5
N B:ILE50 2.3 26.7 0.5
CA B:GLY49 2.7 21.3 0.5
C B:GLY49 2.8 27.2 0.5
N1 B:THK201 3.1 76.6 0.5
C6 B:THK201 3.1 77.7 0.5
N1 B:THK201 3.3 76.7 0.5
C5 B:THK201 3.3 72.9 0.5
CG1 B:ILE50 3.3 22.9 0.5
C6 B:THK201 3.4 77.6 0.5
C5 B:THK201 3.5 72.9 0.5
CA B:ILE50 3.5 25.0 0.5
CB B:ILE50 3.7 20.7 0.5
C2 B:THK201 3.9 76.6 0.5
N A:ILE50 4.0 27.3 0.5
C7 B:THK201 4.0 75.4 0.5
C3 B:THK201 4.0 70.0 0.5
C7 B:THK201 4.0 75.4 0.5
O B:GLY49 4.0 17.4 0.5
CA A:GLY49 4.1 33.9 0.5
N B:GLY49 4.1 27.7 0.5
CB A:ILE50 4.1 24.8 0.5
C8 B:THK201 4.3 76.2 0.5
CD1 B:ILE50 4.3 28.2 0.5
C4 B:THK201 4.4 73.0 0.5
C2 B:THK201 4.4 76.6 0.5
C4 B:THK201 4.5 73.0 0.5
C3 B:THK201 4.5 70.0 0.5
C8 B:THK201 4.6 76.2 0.5
C A:GLY49 4.7 33.8 0.5
C B:ILE50 4.7 16.3 0.5
O B:GLY48 4.7 45.6 1.0
CA A:ILE50 4.8 24.3 0.5
CG2 A:ILE50 4.9 26.2 0.5
CG1 A:ILE50 4.9 26.0 0.5
C B:GLY48 4.9 39.9 1.0
O B:ILE50 5.0 21.4 0.5
CD1 A:ILE50 5.0 20.7 0.5

Chlorine binding site 3 out of 4 in 1aid

Go back to Chlorine Binding Sites List in 1aid
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:Cl201

b:46.3
occ:0.50
 CL6 B:THK201 0.0 46.3 0.5
C23 B:THK201 1.7 67.9 0.5
F18 B:THK201 2.1 75.7 0.5
C15 B:THK201 2.7 66.5 0.5
C22 B:THK201 2.7 65.5 0.5
C24 B:THK201 2.8 72.8 0.5
C16 B:THK201 3.1 69.5 0.5
CG2 B:ILE54 3.5 11.9 0.5
CD1 B:ILE47 3.6 17.3 0.5
CA B:THR80 3.7 26.4 0.5
C14 B:THK201 3.8 65.3 0.5
CB B:THR80 3.8 22.1 0.5
OG1 B:THR80 3.9 27.5 0.5
N B:THR80 4.0 32.6 0.5
C21 B:THK201 4.0 68.2 0.5
O B:PRO79 4.0 28.9 1.0
C25 B:THK201 4.1 69.2 0.5
CG1 B:ILE47 4.2 34.5 0.5
C B:PRO79 4.2 30.4 1.0
CG1 B:VAL56 4.2 12.0 0.5
C17 B:THK201 4.3 59.0 0.5
CB B:ILE54 4.3 16.9 0.5
CG1 B:VAL32 4.3 2.7 0.5
C20 B:THK201 4.6 72.1 0.5
C13 B:THK201 4.8 64.6 0.5
CD B:PRO81 4.8 41.9 1.0
CD1 B:ILE54 4.9 5.8 0.5
N B:PRO79 4.9 18.5 1.0
CD B:PRO79 5.0 22.7 1.0

Chlorine binding site 4 out of 4 in 1aid

Go back to Chlorine Binding Sites List in 1aid
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:Cl201

b:46.4
occ:0.50
 CL6 B:THK201 0.0 46.4 0.5
C23 B:THK201 1.7 67.9 0.5
F18 B:THK201 2.1 75.7 0.5
C15 B:THK201 2.7 66.5 0.5
C22 B:THK201 2.7 65.5 0.5
C24 B:THK201 2.8 72.8 0.5
C16 B:THK201 3.1 69.5 0.5
CA A:THR80 3.7 14.9 0.5
CB A:THR80 3.7 15.6 0.5
CG2 A:ILE54 3.7 17.6 0.5
C14 B:THK201 3.8 65.3 0.5
CD1 A:ILE54 3.9 18.9 0.5
CD1 A:ILE47 3.9 24.0 0.5
N A:THR80 4.0 28.4 0.5
C21 B:THK201 4.0 68.2 0.5
O A:PRO79 4.0 29.0 1.0
C25 B:THK201 4.1 69.1 0.5
CG1 A:VAL32 4.1 14.3 0.5
C A:PRO79 4.2 30.4 1.0
CG1 A:VAL56 4.3 4.1 0.5
C17 B:THK201 4.3 59.0 0.5
CB A:ILE54 4.3 13.9 0.5
OG1 A:THR80 4.4 12.6 0.5
CG1 A:ILE47 4.5 34.6 0.5
C20 B:THK201 4.6 72.1 0.5
CG1 A:ILE54 4.7 19.9 0.5
C13 B:THK201 4.8 64.7 0.5
CD A:PRO81 4.8 41.7 1.0
CG2 A:THR80 4.8 5.1 0.5
N A:PRO79 4.9 18.7 1.0
CD A:PRO79 5.0 22.9 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.Rosb, 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: Fri Jul 19 21:00:56 2024

Last articles

Zn in 9MJ5
Zn in 9HNW
Zn in 9G0L
Zn in 9FNE
Zn in 9DZN
Zn in 9E0I
Zn in 9D32
Zn in 9DAK
Zn in 8ZXC
Zn in 8ZUF
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy