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 Benzyl [(1s,4s,7s,8r,9r,10s,13s,16s)-7,10-Dibenzyl-8,9-Dihydroxy-1,16-Dimethyl-4,13-Bis(1-Methylethyl)-2,5,12,15,18-Pentaoxo-20-Phenyl-19-Oxa-3,6,11,14,17-Pentaazaicos-1-Yl]carbamate Ligand Info
Canonical SMILES CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(C(C(CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)C(C)NC(=O)OCC4=CC=CC=C4
InChI 1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKey BJJPNOGMLLUCER-KUTQPOQPSA-N
PubChem Compound ID 5481249
Drug Binding Sites of Target  Top
PDB ID: 3TLH      STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITHAN EFFICIENT INHIBITOR OF FIV PR
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
PQITLWKRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVLEEMSLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QILIEICGHK
70
AIGTVLVGPT
80
PVNIIGRNLL
90
TQIGCTLNF
Residue
Distance (Å)
ASP25
3.249
GLY27
3.180
ALA28
3.777
ASP29
2.544
ASP30
4.443
VAL32
4.321
LYS45
4.418
Residue
Distance (Å)
MET46
3.386
ILE47
4.059
GLY48
2.850
GLY49
3.291
ILE50
3.248
PHE53
4.040
ILE84
3.749
PDB ID: 5W5W      HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site
Method X-ray diffraction Resolution 3.00 Å Mutation No [2]
PDB Sequence
PQITLWKRPL
10
VTIKIGGQLK
20
EALLDTGADD
30
TVIEEMNLPG
40
RWKPKMIGGI
50

GGFIKVRQYD
60
QIIIEIAGHK
70
AIGTVLVGPT
80
PVNIIGRNLL
90
TQIGATLNF
Residue
Distance (Å)
ARG8
2.902
LEU23
3.523
ASP25
2.505
GLY27
2.965
ALA28
3.449
ASP29
2.919
ASP30
3.611
VAL32
3.884
LYS45
4.160
Residue
Distance (Å)
MET46
3.222
ILE47
3.232
GLY48
2.594
GLY49
3.411
ILE50
3.401
PHE53
3.968
PRO81
3.184
VAL82
3.653
ILE84
3.361
References  Top
REF 1 Structural studies of FIV and HIV-1 proteases complexed with an efficient inhibitor of FIV protease. Proteins. 2000 Jan 1;38(1):29-40.
REF 2 HIV Protease (PR) in open form with Mg2+ in active site and HIVE-9 in eye site

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