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Receptor Information

>1ivq Chain A (length=99) Species: 11709 (Human immunodeficiency virus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGI
GGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL

Ligand ID

0PX

InChI

InChI=1S/C34H51N5O5/c1-21(2)24(31(42)36-20-34(3,4)5)18-29(40)27(17-22-11-7-6-8-12-22)38-33(44)28(19-30(35)41)39-32(43)26-16-15-23-13-9-10-14-25(23)37-26/h9-10,13-16,21-22,24,27-29,40H,6-8,11-12,17-20H2,1-5H3,(H2,35,41)(H,36,42)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1

InChIKey

YFPJVAMWHSOWMB-JSRHHAARSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)C(CC(C(CC1CCCCC1)NC(=O)C(CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
ACDLabs 12.01	O=C(NCC(C)(C)C)C(C(C)C)CC(O)C(NC(=O)C(NC(=O)c1nc2ccccc2cc1)CC(=O)N)CC3CCCCC3
OpenEye OEToolkits 1.7.0	CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)N)NC(=O)c2ccc3ccccc3n2)O)C(=O)NCC(C)(C)C
CACTVS 3.370	CC(C)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C
CACTVS 3.370	CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)C(=O)NCC(C)(C)C

Formula

C34 H51 N5 O5

Name

N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcar bonyl)-L-aspartamide;
U92163

PDB chain

1ivq Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1ivq The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
Resolution	2.6 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

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. 3.4.23.47: HIV-2 retropepsin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1ivq, PDBe:1ivq, PDBj:1ivq
PDBsum	1ivq
PubMed	8514751
UniProt	P04584\|POL_HV2RO Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1ivq Chain A Binding Site BS01