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 XM-323 Ligand Info
Canonical SMILES C1=CC=C(C=C1)CC2C(C(C(N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O
InChI 1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1
InChIKey XCVGQMUMMDXKCY-WZJLIZBTSA-N
PubChem Compound ID 72404
Drug Binding Sites of Target  Top
PDB ID: 1MET      HIV-1 MUTANT (V82F) PROTEASE COMPLEXED WITH DMP323
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
PQVTLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PFNIIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
4.798
LEU23
4.613
ASP25
2.869
GLY27
3.324
ALA28
3.625
ASP29
2.872
ASP30
2.194
THR31
4.922
VAL32
3.855
Residue
Distance (Å)
ILE47
4.229
GLY48
3.376
GLY49
3.577
ILE50
2.448
LEU76
4.912
THR80
4.937
PRO81
3.539
PHE82
3.463
ILE84
3.928
PDB ID: 1MEU      HIV-1 MUTANT (V82F, I84V) PROTEASE COMPLEXED WITH DMP323
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
PQVTLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PFNVIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ARG8
3.888
LEU23
3.654
ASP25
3.013
GLY27
3.120
ALA28
3.670
ASP29
2.721
ASP30
2.197
THR31
4.928
VAL32
3.630
Residue
Distance (Å)
ILE47
4.017
GLY48
3.325
GLY49
3.473
ILE50
2.068
LEU76
4.867
THR80
4.807
PRO81
3.281
PHE82
3.712
VAL84
3.593
References  Top
REF 1 Molecular basis of HIV-1 protease drug resistance: structural analysis of mutant proteases complexed with cyclic urea inhibitors. Biochemistry. 1997 Feb 18;36(7):1573-80.

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