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Chlorine in PDB 4dfg: Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A

Enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A

All present enzymatic activity of Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A:
3.4.23.16;

Protein crystallography data

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A, PDB code: 4dfg was solved by Y.-F.Wang, J.Agniswamy, I.T.Weber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.23
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.580, 85.930, 45.990, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 18

Other elements in 4dfg:

The structure of Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A also contains other interesting chemical elements:

Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A (pdb code 4dfg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A, PDB code: 4dfg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4dfg

Go back to Chlorine Binding Sites List in 4dfg
Chlorine binding site 1 out of 4 in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A


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 Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl502

b:11.8
occ:0.75
 O A:HOH632 2.9 38.5 0.8
N A:THR74 3.2 11.2 1.0
ND2 A:ASN88 3.2 12.1 1.0
CA A:GLY73 3.8 11.1 1.0
CB A:ASN88 3.8 10.3 1.0
OG1 A:THR74 3.8 14.2 1.0
CB A:THR74 3.8 13.2 1.0
CG A:ASN88 4.0 10.6 1.0
C A:GLY73 4.0 10.9 1.0
CA A:THR74 4.1 10.7 1.0
O A:HOH613 4.3 18.9 1.0
O A:ASN88 4.7 11.7 1.0
O A:THR74 4.8 11.4 1.0
CA A:ASN88 4.9 9.9 1.0
O A:HOH653 4.9 26.2 0.5
C A:THR74 5.0 10.7 1.0

Chlorine binding site 2 out of 4 in 4dfg

Go back to Chlorine Binding Sites List in 4dfg
Chlorine binding site 2 out of 4 in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A


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 Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:24.8
occ:0.50
 N A:ARG8 3.2 13.6 1.0
CB A:LYS7 3.5 19.0 0.5
CG A:ARG8 3.6 13.5 1.0
O B:HOH1105 3.6 31.9 0.5
CA A:LYS7 3.7 15.9 0.5
CB A:LYS7 3.7 19.0 0.5
CA A:LYS7 3.8 15.2 0.5
CB A:ARG8 3.8 12.5 1.0
C A:LYS7 4.0 12.6 1.0
CD A:ARG8 4.1 17.7 1.0
CA A:ARG8 4.1 12.2 1.0
O A:HOH642 4.2 25.6 1.0
NH2 B:ARG87 4.4 13.1 1.0
CG A:LYS7 4.5 25.1 0.5
NE A:ARG8 4.5 17.9 1.0
CG A:LYS7 4.6 22.6 0.5
CD A:LYS7 4.7 31.4 0.5
CZ B:ARG87 5.0 11.8 1.0

Chlorine binding site 3 out of 4 in 4dfg

Go back to Chlorine Binding Sites List in 4dfg
Chlorine binding site 3 out of 4 in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A


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 Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl203

b:15.2
occ:0.75
 O B:HOH1008 2.9 17.9 1.0
ND2 B:ASN88 3.2 11.4 1.0
N B:THR74 3.2 10.8 1.0
CA B:GLY73 3.7 11.5 1.0
OG1 B:THR74 3.7 14.7 1.0
CB B:THR74 3.8 10.9 1.0
CB B:ASN88 3.9 10.3 1.0
C B:GLY73 4.0 10.2 1.0
CG B:ASN88 4.0 11.0 1.0
O B:HOH1011 4.1 15.9 1.0
CA B:THR74 4.1 10.6 1.0
NE2 B:GLN92 4.4 13.7 1.0
O B:ASN88 4.5 13.0 1.0
CD2 B:LEU89 4.6 13.3 1.0
O B:THR74 4.7 11.7 1.0
C B:ASN88 4.8 10.0 1.0
CA B:ASN88 4.8 10.3 1.0
O B:HOH1095 4.8 39.2 0.5
C B:THR74 4.9 10.1 1.0
O B:HOH1075 5.0 22.6 0.5

Chlorine binding site 4 out of 4 in 4dfg

Go back to Chlorine Binding Sites List in 4dfg
Chlorine binding site 4 out of 4 in the Crystal Structure of Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A


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 Wild-Type Hiv-1 Protease with Cyclopentyltetrahydro- Furanyl Urethanes As P2-Ligand, Grl-0249A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl204

b:17.1
occ:1.00
 O B:HOH1024 3.2 29.5 1.0
O A:HOH608 3.2 14.5 1.0
NE1 B:TRP6 3.3 11.8 1.0
CZ2 B:TRP6 3.9 12.6 1.0
CE2 B:TRP6 3.9 11.3 1.0
CG2 B:THR4 4.3 19.6 1.0
CD1 B:TRP6 4.5 12.2 1.0
CB B:THR4 4.9 13.1 1.0

Reference:

A.K.Ghosh, B.D.Chapsal, M.Steffey, J.Agniswamy, Y.F.Wang, M.Amano, I.T.Weber, H.Mitsuya. Substituent Effects on P2-Cyclopentyltetrahydrofuranyl Urethanes: Design, Synthesis, and X-Ray Studies of Potent Hiv-1 Protease Inhibitors. Bioorg.Med.Chem.Lett. V. 22 2308 2012.
ISSN: ISSN 0960-894X
PubMed: 22364812
DOI: 10.1016/J.BMCL.2012.01.061
Page generated: Sun Jul 21 11:59:21 2024

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