Structure of PDB 3sa3 Chain A Binding Site BS01
Receptor Information
>3sa3 Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
23X
InChI
InChI=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
InChIKey
OVZSMGMZKQWSSF-IFFHWBOBSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.2
CC[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 3.370
CC[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 12.01
O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C
CACTVS 3.370
CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2
CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
Formula
C30 H42 N4 O5 S2
Name
N~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
ZINC
ZINC000096174937
PDB chain
3sa3 Chain B Residue 101 [
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Receptor-Ligand Complex Structure
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PDB
3sa3
Protease Inhibitors that protrude out from substrate envelope are more susceptible to developing drug resistance
Resolution
1.65 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 score
1
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
View graph for
Molecular Function
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Biological Process
External links
PDB
RCSB:3sa3
,
PDBe:3sa3
,
PDBj:3sa3
PDBsum
3sa3
PubMed
UniProt
O38732
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