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 Methyl [(2s)-1-(2-{(4r)-4-Hydroxy-5-{[(2s)-3-Methyl-1-Oxo-1-(Prop-2-En-1-Ylamino)butan-2-Yl]amino}-5-Oxo-4-[4-(Prop-2-En-1-Yl)benzyl]pentyl}-2-[4-(Pyridin-4-Yl)benzyl]hydrazinyl)-3,3-Dimethyl-1-Oxobutan-2-Yl]carbamate Ligand Info
Canonical SMILES CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(CC1=CC=C(C=C1)C2=CC=NC=C2)NC(=O)C(C(C)(C)C)NC(=O)OC)(CC3=CC=C(C=C3)CC=C)O
InChI 1S/C43H58N6O6/c1-9-12-31-13-15-32(16-14-31)28-43(54,40(52)46-36(30(3)4)38(50)45-24-10-2)23-11-27-49(48-39(51)37(42(5,6)7)47-41(53)55-8)29-33-17-19-34(20-18-33)35-21-25-44-26-22-35/h9-10,13-22,25-26,30,36-37,54H,1-2,11-12,23-24,27-29H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t36-,37+,43+/m0/s1
InChIKey AZJLJLJSOQLYEA-COCJHVOVSA-N
PubChem Compound ID 137348840
Drug Binding Sites of Target  Top
PDB ID: 4CP7      Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [1]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QIPIEICGHK
70
AIGTVLVGPT
80
PTNVIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
3.325
LEU23
4.266
ASP25
2.835
GLY27
2.812
ALA28
3.340
ASP29
2.851
ASP30
3.568
VAL32
4.507
Residue
Distance (Å)
MET46
4.886
ILE47
3.756
GLY48
2.917
GLY49
3.504
ILE50
3.813
PRO81
3.367
THR82
3.687
VAL84
4.223
PDB ID: 4CPQ      Macrocyclic Transition-State Mimicking HIV-1 Protease Inhibitors Encompassing a Tertiary Alcohol
Method X-ray diffraction Resolution 2.35 Å Mutation Yes [1]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QIPIEICGHK
70
AIGTVLVGPT
80
PTNVIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
3.513
LEU23
3.957
ASP25
2.799
GLY27
3.273
ALA28
3.598
ASP29
3.019
ASP30
3.742
VAL32
4.505
Residue
Distance (Å)
ILE47
3.966
GLY48
2.630
GLY49
3.316
ILE50
3.739
PRO81
3.490
THR82
3.727
VAL84
4.316
References  Top
REF 1 Synthesis of P1'-functionalized macrocyclic transition-state mimicking HIV-1 protease inhibitors encompassing a tertiary alcohol. J Med Chem. 2014 Aug 14;57(15):6444-57.

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