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 N-[[1-[N-Acetamidyl]-[1-cyclohexylmethyl-2-hydroxy-4-isopropyl]-but-4-YL]-carbonyl]-glutaminyl-arginyl-amide Ligand Info
Canonical SMILES CC(C)C(CC(C(CC1CCCCC1)NC(=O)C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)N
InChI 1S/C28H52N8O6/c1-16(2)19(15-23(38)22(34-17(3)37)14-18-8-5-4-6-9-18)26(41)36-21(11-12-24(29)39)27(42)35-20(25(30)40)10-7-13-33-28(31)32/h16,18-23,38H,4-15H2,1-3H3,(H2,29,39)(H2,30,40)(H,34,37)(H,35,42)(H,36,41)(H4,31,32,33)/t19-,20-,21-,22-,23-/m0/s1
InChIKey XTOQWMLQBSGKOK-VUBDRERZSA-N
PubChem Compound ID 444192
Drug Binding Sites of Target  Top
PDB ID: 1AXA      ACTIVE-SITE MOBILITY IN HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE AS DEMONSTRATED BY CRYSTAL STRUCTURE OF A28S MUTANT
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGSDD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PVNIIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
2.802
LEU23
3.866
ASP25
2.827
GLY27
3.238
SER28
3.355
ASP29
3.210
ASP30
2.567
THR31
4.962
VAL32
4.234
ILE47
3.304
Residue
Distance (Å)
GLY48
2.728
GLY49
3.142
ILE50
3.658
GLY52
4.940
PHE53
4.519
LEU76
4.455
THR80
4.748
PRO81
3.568
VAL82
3.636
ILE84
3.675
PDB ID: 1GNM      HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASP (V82D) COMPLEXED WITH U89360E (INHIBITOR)
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [2]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PDNIIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
2.913
LEU23
3.670
ASP25
2.583
GLY27
3.063
ALA28
3.710
ASP29
3.083
ASP30
2.816
VAL32
3.970
ILE47
2.817
Residue
Distance (Å)
GLY48
2.558
GLY49
2.891
ILE50
3.656
PHE53
4.352
LEU76
4.044
THR80
4.264
PRO81
2.791
ASP82
2.601
ILE84
3.115
PDB ID: 1GNN      HIV-1 PROTEASE MUTANT WITH VAL 82 REPLACED BY ASN (V82N) COMPLEXED WITH U89360E (INHIBITOR)
Method X-ray diffraction Resolution 2.30 Å Mutation Yes [2]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PNNIIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
2.730
LEU23
3.808
ASP25
2.693
GLY27
3.059
ALA28
3.515
ASP29
2.866
ASP30
2.838
THR31
4.708
VAL32
4.218
ILE47
2.701
Residue
Distance (Å)
GLY48
2.422
GLY49
2.775
ILE50
3.107
PHE53
4.419
LEU76
4.322
THR80
4.437
PRO81
2.732
ASN82
2.657
ILE84
3.507
References  Top
REF 1 Active-site mobility in human immunodeficiency virus, type 1, protease as demonstrated by crystal structure of A28S mutant. Protein Sci. 1998 Feb;7(2):300-5.
REF 2 Crystal structures of complexes of a peptidic inhibitor with wild-type and two mutant HIV-1 proteases. Biochemistry. 1996 Aug 20;35(33):10627-33.

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