Structure of PDB 1hsh Chain C Binding Site BS01
Receptor Information
>1hsh Chain C (length=99) Species:
11720
(Human immunodeficiency virus type 2 (ISOLATE ROD)) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL
Ligand information
Ligand ID
MK1
InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
InChIKey
CBVCZFGXHXORBI-PXQQMZJSSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5
ACDLabs 10.04
O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
CACTVS 3.341
CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5cccnc5
OpenEye OEToolkits 1.5.0
CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cccnc5
OpenEye OEToolkits 1.5.0
CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5
Formula
C36 H47 N5 O4
Name
N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
INDINAVIR
ChEMBL
CHEMBL115
DrugBank
DB00224
ZINC
ZINC000022448696
PDB chain
1hsh Chain C Residue 402 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
1hsh
Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
D25 G27 A28 D29 D30 I32 G48 I50 P81 I82
Binding residue
(residue number reindexed from 1)
D25 G27 A28 D29 D30 I32 G48 I50 P81 I82
Annotation score
1
Binding affinity
MOAD
: Ki=2.45nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D25 T26 G27
Catalytic site (residue number reindexed from 1)
D25 T26 G27
Enzyme Commision number
2.7.7.-
2.7.7.49
: RNA-directed DNA polymerase.
2.7.7.7
: DNA-directed DNA polymerase.
3.1.-.-
3.1.13.2
: exoribonuclease H.
3.1.26.13
: retroviral ribonuclease H.
3.4.23.47
: HIV-2 retropepsin.
Gene Ontology
Molecular Function
GO:0004190
aspartic-type endopeptidase activity
Biological Process
GO:0006508
proteolysis
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1hsh
,
PDBe:1hsh
,
PDBj:1hsh
PDBsum
1hsh
PubMed
7929352
UniProt
P04584
|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)
[
Back to BioLiP
]