Structure of PDB 1siv Chain A Binding Site BS01
Receptor Information
>1siv Chain A (length=99) Species:
11723
(Simian immunodeficiency virus) [
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PQFSLWRRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGI
GGFINTKEYKNVKIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNL
Ligand information
Ligand ID
PSI
InChI
InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
InChIKey
IUDCAKKZLXFOQA-QJAPXLAMSA-N
SMILES
Software
SMILES
CACTVS 3.370
COC(=O)[CH](NC(=O)[CH](NC(=O)CC[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](C)NC(=O)[CH](C)N)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)N
CACTVS 3.370
COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
ACDLabs 12.01
O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C
OpenEye OEToolkits 1.7.0
CC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)CCC(C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(C)N)O
Formula
C29 H47 N5 O7
Name
methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate;
SKF 107457
ChEMBL
CHEMBL49004
DrugBank
DB04191
ZINC
ZINC000003935186
PDB chain
1siv Chain B Residue 100 [
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Receptor-Ligand Complex Structure
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PDB
1siv
Three-dimensional structure of a simian immunodeficiency virus protease/inhibitor complex. Implications for the design of human immunodeficiency virus type 1 and 2 protease inhibitors.
Resolution
2.5 Å
Binding residue
(original residue number in PDB)
D25 G27 D29 V47 G48 I82
Binding residue
(residue number reindexed from 1)
D25 G27 D29 V47 G48 I82
Annotation score
1
Binding affinity
PDBbind-CN
: -logKd/Ki=8.08,Ki=8.4nM
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.
3.4.23.16
: HIV-1 retropepsin.
Gene Ontology
Molecular Function
GO:0004190
aspartic-type endopeptidase activity
Biological Process
GO:0006508
proteolysis
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1siv
,
PDBe:1siv
,
PDBj:1siv
PDBsum
1siv
PubMed
8241159
UniProt
P05896
|POL_SIVM1 Gag-Pol polyprotein (Gene Name=gag-pol)
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