Structure of PDB 1siv Chain B Binding Site BS01

Receptor Information
>1siv Chain B (length=99) Species: 11723 (Simian immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQFSLWRRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGI
GGFINTKEYKNVKIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNL
Ligand information
Ligand IDPSI
InChIInChI=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
InChIKeyIUDCAKKZLXFOQA-QJAPXLAMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COC(=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 1.7.0C[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 3.370COC(=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 12.01O=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 1.7.0CC(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
FormulaC29 H47 N5 O7
Namemethyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate;
SKF 107457
ChEMBLCHEMBL49004
DrugBankDB04191
ZINCZINC000003935186
PDB chain1siv Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1siv 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.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 G48 G49
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 G49
Annotation score1
Binding affinityMOAD: Ki=8.4nM
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
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Biological Process
External links
PDB RCSB:1siv, PDBe:1siv, PDBj:1siv
PDBsum1siv
PubMed8241159
UniProtP05896|POL_SIVM1 Gag-Pol polyprotein (Gene Name=gag-pol)

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