Atomistry » Fluorine » PDB 16pk-1bw7 » 1aid
Atomistry »
  Fluorine »
    PDB 16pk-1bw7 »
      1aid »

Fluorine 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:

Chlorine (Cl) 4 atoms

Fluorine Binding Sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine 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 Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1aid

Go back to Fluorine Binding Sites List in 1aid
Fluorine binding site 1 out of 2 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 Fluorine with other atoms in the F 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:F201

b:75.7
occ:0.50
 F18 B:THK201 0.0 75.7 0.5
C22 B:THK201 1.2 65.5 0.5
C23 B:THK201 1.3 67.9 0.5
C15 B:THK201 1.4 66.5 0.5
CL6 B:THK201 2.1 46.4 0.5
C21 B:THK201 2.3 68.2 0.5
C14 B:THK201 2.4 65.3 0.5
C16 B:THK201 2.4 69.5 0.5
C24 B:THK201 2.4 72.8 0.5
C20 B:THK201 3.1 72.1 0.5
C25 B:THK201 3.1 69.1 0.5
CD A:PRO81 3.5 41.7 1.0
OG1 A:THR80 3.5 12.6 0.5
CB A:THR80 3.6 15.6 0.5
CA A:THR80 3.6 14.9 0.5
C13 B:THK201 3.7 64.7 0.5
C17 B:THK201 3.7 59.0 0.5
CD1 A:ILE54 4.1 18.9 0.5
C12 B:THK201 4.2 66.2 0.5
CG A:PRO81 4.4 47.2 1.0
C4 B:THK201 4.4 73.0 0.5
O A:PRO79 4.4 29.0 1.0
N A:PRO81 4.4 31.3 1.0
N A:THR80 4.6 28.4 0.5
C A:THR80 4.6 27.8 0.5
C3 B:THK201 4.7 70.0 0.5
CD1 B:ILE50 4.9 28.2 0.5
C A:PRO79 4.9 30.4 1.0
CG1 A:VAL32 4.9 14.3 0.5

Fluorine binding site 2 out of 2 in 1aid

Go back to Fluorine Binding Sites List in 1aid
Fluorine binding site 2 out of 2 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 Fluorine with other atoms in the F 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:F201

b:75.7
occ:0.50
 F18 B:THK201 0.0 75.7 0.5
C22 B:THK201 1.2 65.5 0.5
C23 B:THK201 1.3 67.9 0.5
C15 B:THK201 1.4 66.5 0.5
CL6 B:THK201 2.1 46.3 0.5
C21 B:THK201 2.3 68.2 0.5
C14 B:THK201 2.4 65.3 0.5
C16 B:THK201 2.4 69.5 0.5
C24 B:THK201 2.4 72.8 0.5
C20 B:THK201 3.1 72.1 0.5
C25 B:THK201 3.1 69.2 0.5
OG1 B:THR80 3.3 27.5 0.5
CD B:PRO81 3.5 41.9 1.0
CA B:THR80 3.6 26.4 0.5
C13 B:THK201 3.7 64.6 0.5
C17 B:THK201 3.7 59.0 0.5
CB B:THR80 3.9 22.1 0.5
CD1 A:ILE50 4.0 20.7 0.5
C12 B:THK201 4.2 66.3 0.5
CG B:PRO81 4.4 47.2 1.0
C4 B:THK201 4.4 73.0 0.5
O B:PRO79 4.4 28.9 1.0
N B:PRO81 4.4 31.2 1.0
C B:THR80 4.6 36.2 0.5
N B:THR80 4.6 32.6 0.5
CG1 A:ILE50 4.7 26.0 0.5
C3 B:THK201 4.7 70.0 0.5
CD1 B:ILE47 4.8 17.3 0.5
C B:PRO79 4.9 30.4 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: Wed Jul 31 10:47:55 2024

Last articles

Cl in 3URY
Cl in 3USB
Cl in 3UR4
Cl in 3UQY
Cl in 3US5
Cl in 3UR9
Cl in 3UQX
Cl in 3UQ9
Cl in 3UQU
Cl in 3UQ6
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy