Structure of PDB 1jld Chain B Binding Site BS01

Receptor Information
>1jld Chain B (length=99) Species: 11709 (Human immunodeficiency virus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTKEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL
Ligand information
Ligand ID0PP
InChIInChI=1S/C37H51N5O6/c1-7-26(8-2)39-32(45)21-27(37(4,5)6)34(46)38-22-31(44)30(20-24-14-10-9-11-15-24)41-36(48)33(23(3)43)42-35(47)29-19-18-25-16-12-13-17-28(25)40-29/h9-19,23,26-27,30-31,33,43-44H,7-8,20-22H2,1-6H3,(H,38,46)(H,39,45)(H,41,48)(H,42,47)/t23-,27+,30+,31-,33+/m1/s1
InChIKeyLUQGXGNLGWQNMB-BJPNTFJISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C
OpenEye OEToolkits 1.7.0CCC(CC)NC(=O)CC(C(=O)NCC(C(Cc1ccccc1)NC(=O)C(C(C)O)NC(=O)c2ccc3ccccc3n2)O)C(C)(C)C
CACTVS 3.370CCC(CC)NC(=O)C[CH](C(=O)NC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccc3ccccc3n2)[CH](C)O)C(C)(C)C
CACTVS 3.370CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)[C@@H](C)O)C(C)(C)C
ACDLabs 12.01O=C(NC(CC)CC)CC(C(=O)NCC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)C(O)C)Cc3ccccc3)C(C)(C)C
FormulaC37 H51 N5 O6
Name(2S)-2-tert-butyl-N~4~-(1-ethylpropyl)-N~1~-[(2R,3S)-2-hydroxy-4-phenyl-3-{[N-(quinolin-2-ylcarbonyl)-L-threonyl]amino}butyl]butanediamide
ChEMBL
DrugBank
ZINCZINC000026283986
PDB chain1jld Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jld Potent HIV protease inhibitors containing a novel (hydroxyethyl)amide isostere.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 G27 D29 G48 F53 I84
Binding residue
(residue number reindexed from 1)		D25 G27 D29 G48 F53 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.73,IC50=185nM
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
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Biological Process
External links
PDB RCSB:1jld, PDBe:1jld, PDBj:1jld
PDBsum1jld
PubMed9216835
UniProtP04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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