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Chlorine in PDB 5ah7: 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: 5ah7 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) 24.42 / 1.55
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 58.290, 86.180, 46.400, 90.00, 90.00, 90.00
R / Rfree (%) 21.338 / 23.781

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 5ah7). 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: 5ah7:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 5ah7

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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:21.9
occ:1.00
 OD1 A:ASN88 1.7 9.6 0.3
CG A:ASN88 2.4 2.0 0.3
ND2 A:ASN88 2.6 2.0 0.3
O A:HOH2130 2.9 31.9 1.0
N A:THR74 3.1 11.0 1.0
ND2 A:ASN88 3.3 8.7 0.7
OG1 A:THR74 3.4 19.3 1.0
CB A:THR74 3.7 11.8 1.0
CA A:GLY73 3.7 12.4 1.0
CB A:ASN88 3.8 8.1 0.7
CB A:ASN88 3.8 6.5 0.3
C A:GLY73 3.9 11.1 1.0
O A:HOH2107 4.0 20.9 1.0
CA A:THR74 4.0 10.8 1.0
CG A:ASN88 4.1 6.9 0.7
O A:HOH2108 4.5 22.4 1.0
O A:ASN88 4.6 6.2 1.0
O A:HOH2075 4.7 19.4 1.0
CA A:ASN88 4.8 5.8 0.3
CA A:ASN88 4.8 6.2 0.7
C A:ASN88 4.9 7.1 1.0
O A:THR74 5.0 11.1 1.0

Chlorine binding site 2 out of 5 in 5ah7

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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:13.2
occ:0.50
 CL A:C7J1101 0.0 13.2 0.5
CBI A:C7J1101 1.8 9.2 0.5
O A:GLY48 2.5 14.1 0.7
CBN A:C7J1101 2.7 7.0 0.5
CAT A:C7J1101 2.8 17.2 0.5
O A:HOH2094 3.0 22.1 1.0
OAZ A:C7J1101 3.3 9.4 0.5
CBM A:C7J1101 3.4 11.7 0.5
C A:GLY48 3.6 16.5 0.7
CAK A:C7J1101 3.9 5.2 0.5
O A:GLY48 3.9 12.5 0.3
CAS A:C7J1101 3.9 2.0 0.5
CAM A:C7J1101 4.0 7.5 0.5
C A:GLY48 4.0 14.5 0.3
CAQ A:C7J1101 4.0 7.9 0.5
N A:GLY48 4.0 11.8 1.0
CBK A:C7J1101 4.0 11.5 0.5
CA A:GLY48 4.2 13.7 1.0
OBB A:C7J1101 4.4 9.1 0.5
O A:HOH2074 4.6 44.7 1.0
N A:GLY49 4.7 16.4 1.0
CAL A:C7J1101 4.7 4.9 0.5
OBA A:C7J1101 4.8 9.4 0.5
OD2 A:ASP29 4.8 15.3 1.0
CAO A:C7J1101 4.9 6.4 0.5
CBC A:C7J1101 5.0 6.5 0.5

Chlorine binding site 3 out of 5 in 5ah7

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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:11.0
occ:0.50
 CL A:C7J1101 0.0 11.0 0.5
CBI A:C7J1101 1.8 4.7 0.5
CAT A:C7J1101 2.7 9.1 0.5
CBN A:C7J1101 2.7 7.0 0.5
O B:GLY148 2.7 17.1 1.0
O B:HOH2086 2.8 19.0 1.0
CBM A:C7J1101 3.3 7.2 0.5
OAZ A:C7J1101 3.4 5.8 0.5
C B:GLY148 3.7 17.1 1.0
CAM A:C7J1101 3.9 4.1 0.5
CAR A:C7J1101 4.0 12.4 0.5
CAP A:C7J1101 4.0 12.0 0.5
CBK A:C7J1101 4.0 8.3 0.5
N B:GLY148 4.0 13.2 1.0
CA B:GLY148 4.0 16.9 1.0
CAK A:C7J1101 4.0 6.0 0.5
O B:HOH2014 4.3 24.9 1.0
OBB A:C7J1101 4.4 4.1 0.5
O A:HOH2045 4.5 35.3 1.0
NH2 A:ARG8 4.6 24.4 1.0
CAB A:C7J1101 4.7 24.8 0.5
OBA A:C7J1101 4.7 11.1 0.5
CAO A:C7J1101 4.8 2.2 0.5
OD2 B:ASP129 4.8 14.4 1.0
N B:GLY149 4.9 17.9 1.0
CAW A:C7J1101 4.9 19.0 0.5
CAL A:C7J1101 4.9 7.4 0.5
CAU A:C7J1101 5.0 8.5 0.5

Chlorine binding site 4 out of 5 in 5ah7

Go back to Chlorine Binding Sites List in 5ah7
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:14.5
occ:1.00
 O A:HOH2138 3.3 8.9 1.0
NE1 B:TRP106 3.3 7.5 1.0
CZ2 B:TRP106 3.9 6.5 1.0
CE2 B:TRP106 3.9 7.5 1.0
CG2 B:THR104 4.5 13.2 1.0
CD1 B:TRP106 4.5 6.5 1.0
CB B:THR104 5.0 8.2 1.0

Chlorine binding site 5 out of 5 in 5ah7

Go back to Chlorine Binding Sites List in 5ah7
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:15.6
occ:1.00
 O B:HOH2111 2.8 14.4 1.0
N B:THR174 3.1 5.9 1.0
ND2 B:ASN188 3.2 7.3 1.0
OG1 B:THR174 3.7 9.8 1.0
CA B:GLY173 3.7 5.5 1.0
CB B:THR174 3.8 7.8 1.0
CB B:ASN188 3.9 4.9 1.0
C B:GLY173 4.0 3.6 1.0
O B:HOH2101 4.0 12.6 1.0
CG B:ASN188 4.0 6.9 1.0
CA B:THR174 4.0 6.3 1.0
NE2 B:GLN192 4.4 9.3 1.0
O B:ASN188 4.4 8.8 1.0
CD2 B:LEU189 4.7 7.5 1.0
C B:ASN188 4.8 4.8 1.0
O B:THR174 4.8 7.8 1.0
CA B:ASN188 4.8 4.8 1.0
C B:THR174 4.9 6.7 1.0

Reference:

K.Hohlfeld, J.K.Wegner, B.Kesteleyn, B.Linclau, J.Unge. Disubstituted Bis-Thf Moieties As New P2 Ligands in Non-Peptidal Hiv-1 Protease Inhibitors (II) Protease Inhibitors Encompassing A Tertiary Alcohol To Be Published.
Page generated: Sat Dec 12 11:30:35 2020

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