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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

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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

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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

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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: Fri Jul 26 05:14:39 2024

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