Fluorine in PDB 5ah8: 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: 5ah8 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) 21.43 / 1.26
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.450, 85.720, 46.350, 90.00, 90.00, 90.00
R / Rfree (%) 20.569 / 22.105

Other elements in 5ah8:

The structure of Disubstituted Bis-Thf Moieties As New P2 Ligands in Non-Peptidal Hiv-1 Protease Inhibitors (II) also contains other interesting chemical elements:

Chlorine (Cl) 3 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non-Peptidal Hiv-1 Protease Inhibitors (II) (pdb code 5ah8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Disubstituted Bis-Thf Moieties As New P2 Ligands in Non-Peptidal Hiv-1 Protease Inhibitors (II), PDB code: 5ah8:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5ah8

Go back to Fluorine Binding Sites List in 5ah8
Fluorine binding site 1 out of 6 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 Fluorine with other atoms in the F 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:F1101

b:12.9
occ:0.50
 FAA A:C7W1101 0.0 12.9 0.5
CBC A:C7W1101 1.4 15.3 0.5
FAB A:C7W1101 2.2 12.8 0.5
FAC A:C7W1101 2.3 15.9 0.5
CAS A:C7W1101 2.4 12.2 0.5
CAT A:C7W1101 3.0 9.6 0.5
CZ A:PHE53 3.0 11.7 1.0
CA A:GLY48 3.0 14.7 1.0
CE2 A:PHE53 3.3 9.9 1.0
C A:GLY48 3.4 14.6 0.7
O A:GLY48 3.4 14.3 0.7
O A:HOH2092 3.5 22.6 1.0
N A:GLY48 3.7 13.0 1.0
C A:GLY48 3.8 9.9 0.3
CE1 A:PHE53 3.8 11.6 1.0
N A:GLY49 4.1 12.9 1.0
CD2 A:PHE53 4.2 10.2 1.0
OBD A:C7W1101 4.3 8.9 0.5
CD1 A:PHE53 4.6 10.8 1.0
O A:GLY48 4.6 7.5 0.3
CG A:PHE53 4.8 10.1 1.0
C A:ILE47 4.9 12.0 1.0

Fluorine binding site 2 out of 6 in 5ah8

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Fluorine binding site 2 out of 6 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 Fluorine with other atoms in the F 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:F1101

b:12.8
occ:0.50
 FAB A:C7W1101 0.0 12.8 0.5
CBC A:C7W1101 1.4 15.3 0.5
FAC A:C7W1101 2.2 15.9 0.5
FAA A:C7W1101 2.2 12.9 0.5
CAS A:C7W1101 2.4 12.2 0.5
CAT A:C7W1101 2.9 9.6 0.5
CB B:PRO181 3.2 12.7 1.0
O A:GLY48 3.4 14.3 0.7
CG B:PRO181 3.4 16.0 1.0
C A:GLY48 3.6 14.6 0.7
CAK A:C7W1101 3.6 8.4 0.5
N A:GLY49 3.9 12.9 1.0
CAM A:C7W1101 4.0 8.4 0.5
C A:GLY48 4.1 9.9 0.3
CA A:GLY48 4.1 14.7 1.0
CA A:GLY49 4.1 14.5 1.0
OBD A:C7W1101 4.1 8.9 0.5
O A:GLY49 4.3 12.8 1.0
C A:GLY49 4.5 14.0 1.0
CA B:PRO181 4.7 9.7 1.0
CAL A:C7W1101 4.8 6.7 0.5
CD B:PRO181 4.8 11.9 1.0
CZ A:PHE53 4.9 11.7 1.0
O A:GLY48 4.9 7.5 0.3
CBR A:C7W1101 5.0 7.4 0.5

Fluorine binding site 3 out of 6 in 5ah8

Go back to Fluorine Binding Sites List in 5ah8
Fluorine binding site 3 out of 6 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 Fluorine with other atoms in the F 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:F1101

b:15.9
occ:0.50
 FAC A:C7W1101 0.0 15.9 0.5
CBC A:C7W1101 1.4 15.3 0.5
FAB A:C7W1101 2.2 12.8 0.5
FAA A:C7W1101 2.3 12.9 0.5
CAS A:C7W1101 2.4 12.2 0.5
CAT A:C7W1101 3.7 9.6 0.5
O B:HOH2110 4.3 25.4 1.0
CB B:PRO181 4.3 12.7 1.0
CZ A:PHE53 4.4 11.7 1.0
OBD A:C7W1101 4.7 8.9 0.5
O A:HOH2092 4.8 22.6 1.0
O A:GLY48 4.9 14.3 0.7

Fluorine binding site 4 out of 6 in 5ah8

Go back to Fluorine Binding Sites List in 5ah8
Fluorine binding site 4 out of 6 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 Fluorine with other atoms in the F 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
A:F1101

b:39.4
occ:0.50
 FAA A:C7W1101 0.0 39.4 0.5
CBC A:C7W1101 1.4 32.1 0.5
FAC A:C7W1101 2.3 33.6 0.5
FAB A:C7W1101 2.3 23.1 0.5
CAS A:C7W1101 2.4 27.4 0.5
CAT A:C7W1101 3.7 20.0 0.5
O A:HOH2043 4.1 32.5 1.0
CZ B:PHE153 4.4 27.2 1.0
OBD A:C7W1101 4.8 12.1 0.5
CE2 B:PHE153 4.9 27.4 1.0
O B:HOH2087 4.9 16.5 1.0

Fluorine binding site 5 out of 6 in 5ah8

Go back to Fluorine Binding Sites List in 5ah8
Fluorine binding site 5 out of 6 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 Fluorine with other atoms in the F 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
A:F1101

b:23.1
occ:0.50
 FAB A:C7W1101 0.0 23.1 0.5
CBC A:C7W1101 1.4 32.1 0.5
FAA A:C7W1101 2.3 39.4 0.5
FAC A:C7W1101 2.3 33.6 0.5
CAS A:C7W1101 2.4 27.4 0.5
CAT A:C7W1101 2.9 20.0 0.5
O B:HOH2087 3.0 16.5 1.0
O B:GLY148 3.8 15.4 1.0
C B:GLY148 3.9 15.3 1.0
CA B:GLY148 3.9 16.3 1.0
CAK A:C7W1101 3.9 11.7 0.5
CB A:PRO81 4.0 14.0 1.0
CZ B:PHE153 4.0 27.2 1.0
CG A:PRO81 4.1 17.4 1.0
N B:GLY149 4.3 15.2 1.0
OBD A:C7W1101 4.3 12.1 0.5
CE2 B:PHE153 4.5 27.4 1.0
CE1 B:PHE153 4.6 27.0 1.0
O B:GLY149 4.6 15.1 1.0
CAM A:C7W1101 4.6 11.2 0.5
O A:HOH2043 4.8 32.5 1.0
N B:GLY148 4.8 16.6 1.0
CAL A:C7W1101 4.9 9.8 0.5
CA B:GLY149 4.9 19.8 1.0

Fluorine binding site 6 out of 6 in 5ah8

Go back to Fluorine Binding Sites List in 5ah8
Fluorine binding site 6 out of 6 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 Fluorine with other atoms in the F binding site number 6 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:F1101

b:33.6
occ:0.50
 FAC A:C7W1101 0.0 33.6 0.5
CBC A:C7W1101 1.4 32.1 0.5
FAA A:C7W1101 2.3 39.4 0.5
FAB A:C7W1101 2.3 23.1 0.5
CAS A:C7W1101 2.4 27.4 0.5
CAT A:C7W1101 2.9 20.0 0.5
CE2 B:PHE153 3.0 27.4 1.0
CZ B:PHE153 3.1 27.2 1.0
O A:HOH2154 3.4 25.8 1.0
CA B:GLY148 3.5 16.3 1.0
N B:GLY148 3.8 16.6 1.0
OBD A:C7W1101 3.9 12.1 0.5
O B:GLY148 4.2 15.4 1.0
CD2 B:PHE153 4.2 30.8 1.0
CE1 B:PHE153 4.2 27.0 1.0
C B:GLY148 4.2 15.3 1.0
O B:HOH2087 4.4 16.5 1.0
C B:ILE147 5.0 16.9 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: Sun Dec 13 12:18:14 2020

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