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Chlorine in PDB 4he9: Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519

Enzymatic activity of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519

All present enzymatic activity of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519, PDB code: 4he9 was solved by C.H.Shen, H.Zhang, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.06
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.776, 85.842, 46.017, 90.00, 90.00, 90.00
R / Rfree (%) 15 / 17.7

Other elements in 4he9:

The structure of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 also contains other interesting chemical elements:

Sodium (Na) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 (pdb code 4he9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519, PDB code: 4he9:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4he9

Go back to Chlorine Binding Sites List in 4he9
Chlorine binding site 1 out of 5 in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:12.8
occ:1.00
 O A:HOH599 2.6 44.3 1.0
O A:HOH592 3.0 27.7 1.0
N A:THR74 3.2 9.4 1.0
ND2 A:ASN88 3.3 9.9 1.0
CA A:GLY73 3.8 9.8 1.0
CB A:ASN88 3.8 8.4 1.0
OG1 A:THR74 3.8 12.0 1.0
CB A:THR74 3.9 10.6 1.0
C A:GLY73 4.0 8.7 1.0
CG A:ASN88 4.1 8.6 1.0
CA A:THR74 4.1 9.2 1.0
O A:HOH527 4.3 14.7 1.0
O A:HOH591 4.4 48.0 1.0
O A:ASN88 4.7 9.1 1.0
O A:THR74 4.8 10.2 1.0
CA A:ASN88 4.9 7.9 1.0

Chlorine binding site 2 out of 5 in 4he9

Go back to Chlorine Binding Sites List in 4he9
Chlorine binding site 2 out of 5 in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:19.1
occ:1.00
 O A:HOH519 2.8 12.6 1.0
NE A:ARG87 2.8 7.7 1.0
O A:THR26 2.8 7.3 1.0
CD A:ARG87 3.3 7.5 1.0
C A:GLY27 3.5 8.0 1.0
OD1 A:ASP29 3.5 8.8 1.0
CG B:ARG8 3.6 9.0 1.0
CD B:PRO9 3.7 9.3 1.0
O A:GLY27 3.7 9.6 1.0
CD1 B:LEU23 3.7 13.6 0.5
CA A:GLY27 3.7 7.8 1.0
CD1 B:LEU23 3.8 12.5 0.5
CZ A:ARG87 3.8 8.5 1.0
C A:THR26 3.8 7.0 1.0
N A:ALA28 3.9 7.5 1.0
CG A:ARG87 4.0 6.7 1.0
CB B:ARG8 4.0 8.6 1.0
CA B:ARG8 4.0 8.1 1.0
C A:ALA28 4.1 6.6 1.0
NH2 A:ARG87 4.1 9.3 1.0
N A:ASP29 4.2 6.9 1.0
O A:ALA28 4.2 7.4 1.0
N A:GLY27 4.2 7.6 1.0
CD2 B:LEU23 4.3 10.4 0.5
CD2 B:LEU23 4.4 16.7 0.5
CG B:LEU23 4.4 9.8 0.5
CD B:ARG8 4.5 14.2 1.0
CA A:ALA28 4.5 7.3 1.0
CG B:LEU23 4.5 8.4 0.5
CA A:ASP29 4.6 6.7 1.0
CG A:ASP29 4.6 8.0 1.0
CG B:PRO9 4.6 10.6 1.0
N B:PRO9 4.6 7.9 1.0
NE B:ARG8 4.8 15.3 1.0
O A:HOH561 4.8 10.1 0.5
C B:ARG8 4.9 7.8 1.0
N B:ARG8 5.0 8.3 1.0

Chlorine binding site 3 out of 5 in 4he9

Go back to Chlorine Binding Sites List in 4he9
Chlorine binding site 3 out of 5 in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl101

b:12.7
occ:1.00
 O A:HOH539 3.3 10.3 1.0
NE1 B:TRP6 3.3 9.1 1.0
O B:HOH319 3.4 31.2 1.0
CZ2 B:TRP6 3.9 9.3 1.0
CE2 B:TRP6 3.9 8.7 1.0
CG2 B:THR4 4.3 12.9 1.0
CD1 B:TRP6 4.5 9.5 1.0
O B:HOH251 4.8 30.7 1.0
CB B:THR4 4.9 10.3 1.0

Chlorine binding site 4 out of 5 in 4he9

Go back to Chlorine Binding Sites List in 4he9
Chlorine binding site 4 out of 5 in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl102

b:17.1
occ:1.00
 O B:HOH231 2.9 13.1 1.0
N B:THR74 3.1 8.7 1.0
ND2 B:ASN88 3.1 9.7 1.0
OG1 B:THR74 3.6 11.9 1.0
CB B:THR74 3.7 9.5 1.0
CA B:GLY73 3.7 9.1 1.0
CB B:ASN88 3.8 8.8 1.0
C B:GLY73 3.9 8.4 1.0
CG B:ASN88 4.0 8.4 1.0
O B:HOH257 4.0 12.5 1.0
CA B:THR74 4.0 8.6 1.0
NE2 B:GLN92 4.4 10.1 1.0
O B:ASN88 4.4 9.9 1.0
CD2 B:LEU89 4.5 12.3 1.0
O B:THR74 4.7 8.9 1.0
C B:ASN88 4.7 8.0 1.0
CA B:ASN88 4.8 8.1 1.0
C B:THR74 4.9 8.2 1.0

Chlorine binding site 5 out of 5 in 4he9

Go back to Chlorine Binding Sites List in 4he9
Chlorine binding site 5 out of 5 in the Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Hiv-1 Protease Mutants I54M Complexed with Inhibitor Grl-0519 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl103

b:19.6
occ:1.00
 O B:HOH229 2.7 11.0 1.0
O B:THR26 2.8 7.3 1.0
NE B:ARG87 2.8 8.2 1.0
CD B:ARG87 3.4 8.3 1.0
CG A:ARG8 3.5 11.4 1.0
C B:GLY27 3.5 7.8 1.0
OD1 B:ASP29 3.6 9.4 1.0
CD A:PRO9 3.7 9.6 1.0
CA B:GLY27 3.7 7.8 1.0
CD1 A:LEU23 3.7 15.8 1.0
O B:GLY27 3.8 9.1 1.0
C B:THR26 3.8 6.5 1.0
CZ B:ARG87 3.8 8.6 1.0
CA A:ARG8 3.9 8.8 1.0
N B:ALA28 3.9 7.8 1.0
CB A:ARG8 4.0 9.8 1.0
NH2 B:ARG87 4.0 10.0 1.0
CG B:ARG87 4.1 7.4 1.0
C B:ALA28 4.1 7.2 1.0
N B:GLY27 4.2 7.5 1.0
O B:ALA28 4.2 7.9 1.0
N B:ASP29 4.3 7.1 1.0
CD2 A:LEU23 4.4 13.9 1.0
CG A:LEU23 4.5 10.9 1.0
CD A:ARG8 4.6 14.5 1.0
CA B:ALA28 4.6 7.7 1.0
N A:PRO9 4.6 8.2 1.0
CG A:PRO9 4.7 9.5 1.0
CA B:ASP29 4.7 7.4 1.0
CG B:ASP29 4.8 8.7 1.0
C A:ARG8 4.8 8.7 1.0
N A:ARG8 4.8 9.2 1.0
NE A:ARG8 4.8 14.2 1.0

Reference:

H.Zhang, Y.F.Wang, C.H.Shen, J.Agniswamy, K.V.Rao, C.X.Xu, A.K.Ghosh, R.W.Harrison, I.T.Weber. Novel P2 Tris-Tetrahydrofuran Group in Antiviral Compound 1 (Grl-0519) Fills the S2 Binding Pocket of Selected Mutants of Hiv-1 Protease. J.Med.Chem. V. 56 1074 2013.
ISSN: ISSN 0022-2623
PubMed: 23298236
DOI: 10.1021/JM301519Z
Page generated: Sun Jul 21 15:45:29 2024

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