Structure of PDB 1idb Chain A Binding Site BS01

Receptor Information
>1idb Chain A (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 ID0DO
InChIInChI=1S/C35H46N4O6S/c1-24-10-9-11-25(2)33(24)45-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(21-30(39)34(42)38-35(3,4)5)46(43,44)27-14-17-36-18-15-27/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/t28-,29+,30+,31-/m1/s1
InChIKeyHJVDBHNPRUSMDC-QNRWOPMTSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
CACTVS 3.370Cc1cccc(C)c1OCC(=O)N[CH](Cc2ccccc2)[CH](O)CN3CC[CH](C[CH]3C(=O)NC(C)(C)C)[S](=O)(=O)c4ccncc4
ACDLabs 12.01O=S(=O)(c1ccncc1)C4CC(C(=O)NC(C)(C)C)N(CC(O)C(NC(=O)COc2c(cccc2C)C)Cc3ccccc3)CC4
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)NC(Cc2ccccc2)C(CN3CCC(CC3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C
OpenEye OEToolkits 1.7.0Cc1cccc(c1OCC(=O)N[C@@H](Cc2ccccc2)[C@@H](C[N@@]3CC[C@H](C[C@H]3C(=O)NC(C)(C)C)S(=O)(=O)c4ccncc4)O)C
FormulaC35 H46 N4 O6 S
Name(2R,4S)-N-tert-butyl-1-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000076342586
PDB chain1idb Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1idb Crystal structures of HIV-2 protease in complex with inhibitors containing the hydroxyethylamine dipeptide isostere.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D25 G27 G48 G49 I50 I84
Binding residue
(residue number reindexed from 1)		D25 G27 G48 G49 I50 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.96,IC50=11nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1idb, PDBe:1idb, PDBj:1idb
PDBsum1idb
PubMed7743130
UniProtP04584|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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