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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: Sun Dec 13 11:28:11 2020

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