Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T56915 Target Info
Target Name Human immunodeficiency virus Protease (HIV PR)
Synonyms HIV Retropepsin; HIV PR
Target Type Successful Target
Gene Name HIV PR
Biochemical Class Peptidase
UniProt ID
POL_HV1B1
Ligand General Information  Top
Ligand Name Saquinavir Ligand Info
Canonical SMILES CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(C(CC3=CC=CC=C3)NC(=O)C(CC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI 1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
InChIKey QWAXKHKRTORLEM-UGJKXSETSA-N
PubChem Compound ID 441243
Drug Binding Sites of Target  Top
PDB ID: 3TL9      crystal structure of HIV protease model precursor/Saquinavir complex
Method X-ray diffraction Resolution 1.32 Å Mutation No [1]
PDB Sequence
PQITLWKRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVIEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QIIIEIAGHK
70
AIGTVLVGPT
80
PVNIIGRNLL
90
TQIGATLNF
Residue
Distance (Å)
LEU23
4.019
ASP25
2.578
GLY27
3.398
ALA28
3.602
ASP29
2.943
ASP30
3.058
VAL32
4.680
ILE47
3.755
Residue
Distance (Å)
GLY48
3.037
GLY49
3.696
ILE50
3.290
PHE53
4.919
THR80
3.555
PRO81
3.681
VAL82
3.903
ILE84
3.640
PDB ID: 3NDT      HIV-1 Protease Saquinavir:Ritonavir 1:1 complex structure
Method X-ray diffraction Resolution 1.72 Å Mutation Yes [2]
PDB Sequence
PQITLWKRPL
11
VTIKIGGQLK
21
EALLDTGADD
31
TVIEEMSLPG
41
RWKPKMIGGI
51

GGFIKVRQYD
61
QIIIEIAGHK
71
AIGTVLVGPT
81
PVNIIGRNLL
91
TQIGATLNF
Residue
Distance (Å)
LEU24
3.985
ASP26
2.553
GLY28
3.334
ALA29
3.448
ASP30
3.086
ASP31
3.130
ILE48
4.384
GLY49
2.913
Residue
Distance (Å)
GLY50
3.776
ILE51
3.617
PHE54
4.147
THR81
3.448
PRO82
3.525
VAL83
3.931
ILE85
3.784
References  Top
REF 1 Terminal interface conformations modulate dimer stability prior to amino terminal autoprocessing of HIV-1 protease. Biochemistry. 2012 Feb 7;51(5):1041-50.
REF 2 Investigation of 2-Fold Disorder of Inhibitors and Relative Potency by Crystallizations of HIV-1 Protease in Ritonavir and Saquinavir Mixtures. doi:10.1021/cg200514z.

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