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Fluorine 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:

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 2aid). 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: 2aid:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 2aid

Go back to Fluorine Binding Sites List in 2aid
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
A:F201

b:64.1
occ:1.00
F18 A:THK201 0.0 64.1 1.0
C15 A:THK201 1.4 63.1 1.0
C14 A:THK201 2.4 61.0 1.0
C16 A:THK201 2.4 64.0 1.0
N A:ASP29 3.4 13.7 1.0
C13 A:THK201 3.7 59.1 1.0
C17 A:THK201 3.7 59.0 1.0
O A:HOH461 3.8 36.0 1.0
N A:ASP30 3.9 17.7 1.0
OD2 A:ASP30 3.9 22.9 1.0
CA A:ALA28 4.1 12.8 1.0
CB A:ASP29 4.2 14.3 1.0
C12 A:THK201 4.2 54.4 1.0
C A:ALA28 4.2 12.1 1.0
CA A:ASP29 4.3 15.3 1.0
OD2 A:ASP29 4.3 17.4 1.0
CB A:ALA28 4.4 13.0 1.0
CB A:ASP30 4.5 18.1 1.0
CG A:ASP29 4.5 15.0 1.0
CG A:ASP30 4.5 22.1 1.0
C A:ASP29 4.7 18.0 1.0
CA A:ASP30 4.7 17.4 1.0
O A:ASP30 4.7 16.6 1.0
O A:GLY48 5.0 28.7 1.0

Fluorine binding site 2 out of 2 in 2aid

Go back to Fluorine Binding Sites List in 2aid
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:F202

b:50.3
occ:1.00
F18 B:THK202 0.0 50.3 1.0
C15 B:THK202 1.3 40.9 1.0
C14 B:THK202 2.3 42.6 1.0
C16 B:THK202 2.4 43.2 1.0
CD1 A:LEU10 3.1 15.7 1.0
C13 B:THK202 3.5 45.0 1.0
CD2 A:LEU10 3.5 20.8 1.0
CD A:ARG8 3.6 16.9 1.0
C17 B:THK202 3.6 45.3 1.0
CG A:LEU10 3.9 20.7 1.0
CG A:LEU23 3.9 19.8 1.0
CG2 A:VAL82 3.9 17.1 1.0
C12 B:THK202 4.0 46.5 1.0
NE A:ARG8 4.4 21.6 1.0
CD1 A:LEU23 4.4 19.2 1.0
CD2 A:LEU23 4.4 15.2 1.0
CB A:ARG8 4.6 13.4 1.0
CG A:ARG8 4.7 16.6 1.0
CB A:VAL82 4.9 12.0 1.0
CB A:LEU10 4.9 18.3 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: Wed Jul 31 13:44:08 2024

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