Structure of PDB 3sa7 Chain B Binding Site BS01

Receptor Information
>3sa7 Chain B (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 ID55A
InChIInChI=1S/C30H42N4O5S2/c1-6-21(4)17-34(41(38,39)24-12-13-25-29(16-24)40-19-31-25)18-28(36)26(15-23-10-8-7-9-11-23)33-30(37)27(14-20(2)3)32-22(5)35/h7-13,16,19-21,26-28,36H,6,14-15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t21-,26-,27-,28+/m0/s1
InChIKeyDTBCRFWBLISCCS-WNQFUHBBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)CC(C)C)C
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-leucinamide
ChEMBL
DrugBank
ZINCZINC000098208505
PDB chain3sa7 Chain A Residue 102 [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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PDB3sa7 Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 P81 V82
Binding residue
(residue number reindexed from 1)		D25 A28 D30 P81 V82
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:3sa7, PDBe:3sa7, PDBj:3sa7
PDBsum3sa7
PubMed
UniProtO38732

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