Atomistry » Chlorine » PDB 5ag4-5ao9 » 5ah6
Atomistry »
  Chlorine »
    PDB 5ag4-5ao9 »
      5ah6 »

Chlorine in PDB 5ah6: Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)

Enzymatic activity of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)

All present enzymatic activity of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II):
3.4.23.16;

Protein crystallography data

The structure of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5ah6 was solved by K.Hohlfeld, J.K.Wegner, B.Kesteleyn, B.Linclau, J.Unge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.35 / 1.50
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.390, 85.890, 46.280, 90.00, 90.00, 90.00
R / Rfree (%) 19.913 / 22.46

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) (pdb code 5ah6). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5ah6:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5ah6

Go back to Chlorine Binding Sites List in 5ah6
Chlorine binding site 1 out of 5 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1100

b:22.3
occ:1.00
 N A:THR74 3.1 11.7 1.0
O A:HOH2043 3.2 37.0 1.0
ND2 A:ASN88 3.3 18.3 1.0
OG1 A:THR74 3.5 18.2 1.0
CB A:THR74 3.7 12.8 1.0
CA A:GLY73 3.8 11.6 1.0
CB A:ASN88 3.9 9.0 1.0
C A:GLY73 3.9 11.2 1.0
CA A:THR74 4.0 10.0 1.0
CG A:ASN88 4.1 13.3 1.0
O A:HOH2104 4.1 23.1 1.0
O A:HOH2105 4.5 28.0 1.0
O A:ASN88 4.7 9.6 1.0
CA A:ASN88 4.9 7.0 1.0
O A:THR74 4.9 11.6 1.0
O A:HOH2073 4.9 28.8 1.0
C A:ASN88 5.0 9.3 1.0
C A:THR74 5.0 10.2 1.0

Chlorine binding site 2 out of 5 in 5ah6

Go back to Chlorine Binding Sites List in 5ah6
Chlorine binding site 2 out of 5 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:15.4
occ:0.50
 CL A:C7U1101 0.0 15.4 0.5
CBM A:C7U1101 1.8 11.4 0.5
O A:GLY48 2.4 13.0 0.5
CBR A:C7U1101 2.7 6.9 0.5
CAS A:C7U1101 2.7 12.1 0.5
OBD A:C7U1101 3.1 10.3 0.5
O A:HOH2094 3.3 23.4 1.0
CBQ A:C7U1101 3.4 14.2 0.5
OBA A:C7U1101 3.5 5.9 0.5
C A:GLY48 3.5 15.6 0.5
CBJ A:C7U1101 3.7 6.1 0.5
CAR A:C7U1101 3.7 4.6 0.5
O A:GLY48 3.7 14.3 0.5
C A:GLY48 3.8 18.7 0.5
CAK A:C7U1101 3.9 8.5 0.5
N A:GLY48 4.0 13.0 1.0
CBO A:C7U1101 4.0 8.9 0.5
CA A:GLY48 4.0 15.1 1.0
CAM A:C7U1101 4.1 9.8 0.5
CAC A:C7U1101 4.2 29.9 0.5
CAA A:C7U1101 4.2 18.3 0.5
CBH A:C7U1101 4.2 13.0 0.5
OBC A:C7U1101 4.5 8.8 0.5
N A:GLY49 4.6 18.5 1.0
NAY A:C7U1101 4.7 13.7 0.5
OBB A:C7U1101 4.7 12.5 0.5
CAL A:C7U1101 4.8 7.2 0.5
OD2 A:ASP29 4.8 13.9 1.0
CBI A:C7U1101 4.9 8.6 0.5
CA A:GLY49 4.9 20.6 1.0
CAV A:C7U1101 5.0 10.4 0.5
CBG A:C7U1101 5.0 5.9 0.5
CAO A:C7U1101 5.0 2.0 0.5
CAT A:C7U1101 5.0 12.2 0.5

Chlorine binding site 3 out of 5 in 5ah6

Go back to Chlorine Binding Sites List in 5ah6
Chlorine binding site 3 out of 5 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1101

b:12.4
occ:0.50
 CL A:C7U1101 0.0 12.4 0.5
CBM A:C7U1101 1.8 6.6 0.5
CBR A:C7U1101 2.6 10.9 0.5
O B:GLY148 2.6 14.6 1.0
CAS A:C7U1101 2.7 9.2 0.5
O B:HOH2087 2.7 25.5 1.0
CBQ A:C7U1101 3.3 7.3 0.5
OBD A:C7U1101 3.3 7.9 0.5
OBA A:C7U1101 3.3 7.7 0.5
C B:GLY148 3.7 17.1 1.0
CAM A:C7U1101 3.8 4.5 0.5
CAR A:C7U1101 3.8 11.3 0.5
CBJ A:C7U1101 3.9 10.3 0.5
CAK A:C7U1101 3.9 9.2 0.5
CBO A:C7U1101 3.9 10.8 0.5
O A:HOH2041 4.0 38.2 1.0
N B:GLY148 4.0 13.6 1.0
CA B:GLY148 4.1 17.0 1.0
CAA A:C7U1101 4.1 12.6 0.5
O B:HOH2014 4.3 22.4 1.0
OBC A:C7U1101 4.4 6.2 0.5
CBH A:C7U1101 4.4 7.0 0.5
OBB A:C7U1101 4.6 10.9 0.5
CAO A:C7U1101 4.7 6.3 0.5
NH2 A:ARG8 4.7 21.8 1.0
NAY A:C7U1101 4.8 13.0 0.5
N B:GLY149 4.8 16.8 1.0
OD2 B:ASP129 4.8 13.7 1.0
CAL A:C7U1101 4.9 10.7 0.5
CAV A:C7U1101 4.9 8.1 0.5
CAT A:C7U1101 4.9 13.6 0.5
CBE A:C7U1101 5.0 3.7 0.5

Chlorine binding site 4 out of 5 in 5ah6

Go back to Chlorine Binding Sites List in 5ah6
Chlorine binding site 4 out of 5 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1200

b:14.8
occ:1.00
 NE1 B:TRP106 3.3 8.1 1.0
O A:HOH2134 3.3 9.6 1.0
CZ2 B:TRP106 3.8 7.7 1.0
CE2 B:TRP106 3.9 7.3 1.0
CG2 B:THR104 4.4 12.9 1.0
CD1 B:TRP106 4.5 8.2 1.0
CB B:THR104 5.0 10.4 1.0

Chlorine binding site 5 out of 5 in 5ah6

Go back to Chlorine Binding Sites List in 5ah6
Chlorine binding site 5 out of 5 in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1201

b:16.0
occ:1.00
 O B:HOH2113 2.9 15.8 1.0
N B:THR174 3.2 6.4 1.0
ND2 B:ASN188 3.2 7.9 1.0
OG1 B:THR174 3.7 10.4 1.0
CA B:GLY173 3.8 9.8 1.0
CB B:THR174 3.8 7.3 1.0
CB B:ASN188 3.8 7.4 1.0
C B:GLY173 4.0 5.1 1.0
CG B:ASN188 4.0 8.5 1.0
O B:HOH2105 4.1 14.6 1.0
CA B:THR174 4.1 5.5 1.0
NE2 B:GLN192 4.3 11.5 1.0
O B:ASN188 4.4 9.8 1.0
CD2 B:LEU189 4.6 7.3 1.0
C B:ASN188 4.7 7.5 1.0
O B:THR174 4.7 9.3 1.0
CA B:ASN188 4.8 6.2 1.0
C B:THR174 4.9 7.7 1.0

Reference:

K.Hohlfeld, J.Wegner, B.Kesteleyn, B.Linclau, J.Unge. Disubstituted Bis-Thf Moieties As New P2 Ligands in Non- Peptidal Hiv-1 Protease Inhibitors (II). J.Med.Chem. V. 58 4029 2015.
ISSN: ISSN 0022-2623
PubMed: 25897791
DOI: 10.1021/ACS.JMEDCHEM.5B00358
Page generated: Sat Jul 12 00:11:40 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy