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 Cysteine Sulfenic Acid Ligand Info
Canonical SMILES C(C(C(=O)O)N)SO
InChI 1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
InChIKey FXIRVRPOOYSARH-REOHCLBHSA-N
PubChem Compound ID 165339
Drug Binding Sites of Target  Top
PDB ID: 1ZSF      Crystal Structure of Complex of a Hydroxyethylamine Inhibitor with HIV-1 Protease at 2.0A Resolution
Method X-ray diffraction Resolution 1.98 Å Mutation No [1]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEIGHKA
71
IGTVLVGPTP
81
VNIIGRNLLT
91
QIGCTLNF
Residue
Distance (Å)
PRO1
4.536
VAL11
4.275
THR12
3.068
ILE13
4.940
Residue
Distance (Å)
GLU65
3.882
ILE66
1.329
GLY68
1.331
HIS69
2.971
PDB ID: 1ZSR      Crystal structure of wild type HIV-1 protease (BRU isolate) with a hydroxyethylamine peptidomimetic inhibitor BOC-PHE-PSI[S-CH(OH)CH2NH]-PHE-GLU-PHE-NH2
Method X-ray diffraction Resolution 2.06 Å Mutation No [1]
PDB Sequence
PQITLWQRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEIGHKA
71
IGTVLVGPTP
81
VNIIGRNLLT
91
QIGCTLNF
Residue
Distance (Å)
PRO1
4.114
VAL11
3.616
THR12
2.957
ILE13
4.852
Residue
Distance (Å)
GLU65
3.960
ILE66
1.325
GLY68
1.330
HIS69
3.245
References  Top
REF 1 On the role of the R configuration of the reaction-intermediate isostere in HIV-1 protease-inhibitor binding: X-ray structure at 2.0 A resolution. Acta Crystallogr D Biol Crystallogr. 2006 May;62(Pt 5):489-97.

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