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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

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