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Chlorine 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:

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

Chlorine binding site 1 out of 4 in 2aid

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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
A:Cl203

b:28.4
occ:1.00
 N1 A:THK201 3.0 27.9 1.0
N A:ILE50 3.3 26.9 1.0
N B:ILE50 3.3 24.1 1.0
C6 A:THK201 3.5 25.6 1.0
CG1 A:ILE50 3.6 32.9 1.0
CB B:ILE50 3.6 27.6 1.0
CG1 B:ILE50 3.6 27.8 1.0
C5 A:THK201 3.6 23.6 1.0
C2 A:THK201 3.6 24.1 1.0
C3 A:THK201 3.7 21.3 1.0
O A:HOH461 3.7 36.0 1.0
CA A:GLY49 3.9 25.2 1.0
CG2 A:ILE50 3.9 29.5 1.0
C7 A:THK201 4.0 25.6 1.0
C8 A:THK201 4.0 28.4 1.0
C A:GLY49 4.0 25.4 1.0
CA B:ILE50 4.0 25.3 1.0
CB A:ILE50 4.1 28.8 1.0
CA B:GLY49 4.1 21.5 1.0
C4 A:THK201 4.2 23.9 1.0
C21 A:THK201 4.2 21.3 1.0
C B:GLY49 4.2 21.6 1.0
CA A:ILE50 4.3 29.3 1.0
O B:ILE50 4.4 23.7 1.0
C B:ILE50 4.7 24.2 1.0
C20 A:THK201 4.7 22.8 1.0
CD1 A:ILE50 4.9 37.1 1.0

Chlorine binding site 2 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
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
A:Cl201

b:28.6
occ:1.00
 CL6 A:THK201 0.0 28.6 1.0
C23 A:THK201 1.7 24.4 1.0
C24 A:THK201 2.7 21.4 1.0
C22 A:THK201 2.7 21.3 1.0
C13 B:THK202 3.2 45.0 1.0
CL B:CL204 3.3 56.4 1.0
S58 B:THK202 3.4 57.2 1.0
CG A:PRO81 3.5 18.8 1.0
CG1 A:VAL82 3.6 14.4 1.0
C9 B:THK202 3.7 49.1 1.0
CB A:PRO81 3.8 17.6 1.0
C10 B:THK202 4.0 51.2 1.0
C14 B:THK202 4.0 42.6 1.0
C21 A:THK201 4.0 21.3 1.0
C25 A:THK201 4.0 22.2 1.0
C12 B:THK202 4.1 46.5 1.0
C2 B:THK202 4.1 30.4 1.0
CB A:VAL82 4.2 12.0 1.0
C3 B:THK202 4.5 29.4 1.0
N1 B:THK202 4.5 29.1 1.0
C8 B:THK202 4.5 42.5 1.0
C20 A:THK201 4.6 22.8 1.0
C A:PRO81 4.6 17.9 1.0
N A:VAL82 4.6 16.4 1.0
CA A:PRO81 4.7 17.1 1.0
CD A:PRO81 4.9 16.7 1.0

Chlorine binding site 3 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
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:Cl204

b:56.4
occ:1.00
 N1 B:THK202 2.8 29.1 1.0
C9 B:THK202 3.0 49.1 1.0
O B:GLY48 3.1 17.1 1.0
CL6 A:THK201 3.3 28.6 1.0
C2 B:THK202 3.5 30.4 1.0
C6 B:THK202 3.5 31.2 1.0
C7 B:THK202 3.5 38.0 1.0
O B:HOH388 3.8 22.9 1.0
C8 B:THK202 3.8 42.5 1.0
C3 B:THK202 3.8 29.4 1.0
C5 B:THK202 3.8 28.7 1.0
C23 A:THK201 3.9 24.4 1.0
C B:GLY48 4.0 18.4 1.0
C10 B:THK202 4.2 51.2 1.0
C22 A:THK201 4.3 21.3 1.0
S58 B:THK202 4.3 57.2 1.0
C4 B:THK202 4.4 28.4 1.0
CA B:GLY48 4.6 18.7 1.0
N B:GLY48 4.7 18.5 1.0
C24 A:THK201 4.8 21.4 1.0
C25 B:THK202 4.8 22.3 1.0
C13 B:THK202 4.9 45.0 1.0
CG A:PRO81 5.0 18.8 1.0

Chlorine binding site 4 out of 4 in 2aid

Go back to Chlorine Binding Sites List in 2aid
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:Cl202

b:25.5
occ:1.00
 CL6 B:THK202 0.0 25.5 1.0
C23 B:THK202 1.7 26.6 1.0
C24 B:THK202 2.7 26.8 1.0
C22 B:THK202 2.7 21.3 1.0
CG2 B:VAL32 3.5 22.4 1.0
CG2 A:ILE50 3.6 29.5 1.0
CD1 B:ILE84 3.7 17.1 1.0
C2 A:THK201 3.8 24.1 1.0
CG1 A:ILE50 3.8 32.9 1.0
C25 B:THK202 4.0 22.3 1.0
C21 B:THK202 4.0 20.5 1.0
C3 A:THK201 4.1 21.3 1.0
CB A:ILE50 4.2 28.8 1.0
CD1 B:ILE47 4.2 23.8 1.0
CG1 B:VAL32 4.3 13.4 1.0
CB B:VAL32 4.5 17.0 1.0
CD1 A:ILE50 4.5 37.1 1.0
C20 B:THK202 4.5 24.8 1.0
N1 A:THK201 4.7 27.9 1.0
CG1 B:ILE84 4.7 14.8 1.0
CG2 B:ILE84 4.8 13.2 1.0
CB B:ILE84 4.9 12.4 1.0
C7 A:THK201 5.0 25.6 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: Sat Jul 20 05:14:45 2024

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