Structure of PDB 2sam Chain A Binding Site BS01

Receptor Information
>2sam Chain A (length=99) Species: 11723 (Simian immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFHLWKRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGI
GGFINTKEYKNVEIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNF
Ligand information
Ligand IDEPN
InChIInChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2
InChIKeyXHRNQMMJGWBTBU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OCCCOc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OCCCO
ACDLabs 10.04[O-][N+](=O)c1ccc(OCCCO)cc1
FormulaC9 H11 N O4
Name3-(4-NITRO-PHENOXY)-PROPAN-1-OL
ChEMBL
DrugBankDB07722
ZINC
PDB chain2sam Chain A Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2sam Structure of the protease from simian immunodeficiency virus: complex with an irreversible nonpeptide inhibitor.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D25 I82
Binding residue
(residue number reindexed from 1)		D25 I82
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 3.1.13.2: exoribonuclease H.
3.1.26.13: retroviral ribonuclease H.
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:2sam, PDBe:2sam, PDBj:2sam
PDBsum2sam
PubMed8241141
UniProtQ5QGH9

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