Atomistry » Chlorine » PDB 4he1-4hmr » 4he9
Atomistry »
  Chlorine »
    PDB 4he1-4hmr »
      4he9 »

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

Last articles

Zn in 9J0N
Zn in 9J0O
Zn in 9J0P
Zn in 9FJX
Zn in 9EKB
Zn in 9C0F
Zn in 9CAH
Zn in 9CH0
Zn in 9CH3
Zn in 9CH1
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy