Structure of PDB 3sa3 Chain A Binding Site BS01

Receptor Information
>3sa3 Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID23X
InChIInChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1
InChIKeyOVZSMGMZKQWSSF-IFFHWBOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
FormulaC30 H42 N4 O5 S2
NameN~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
ChEMBL
DrugBank
ZINCZINC000096174937
PDB chain3sa3 Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3sa3 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
Resolution1.65 Å
Binding residue
(original residue number in PDB)
D25 G27 A28 D29 D30 G48 G49 I50
Binding residue
(residue number reindexed from 1)
D25 G27 A28 D29 D30 G48 G49 I50
Annotation score1
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 ?
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:3sa3, PDBe:3sa3, PDBj:3sa3
PDBsum3sa3
PubMed
UniProtO38732

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