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Receptor Information

>1eby Chain A (length=99) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

BEB

InChI

InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1

InChIKey

UOHMQWQGAJAUGT-JQFCFGFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(C(C(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)O)C(=O)NC5c6ccccc6CC5O
CACTVS 3.341	O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3)[CH](O)[CH](O)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
ACDLabs 10.04	O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)C(O)C(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O
CACTVS 3.341	O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CO[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O

Formula

C38 H40 N2 O8

Name

N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL];
INHIBITOR BEA369

PDB chain

1eby Chain B Residue 501 [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	1eby Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors
Resolution	2.294 Å
Binding residue (original residue number in PDB)	R8 D25 G27 A28 D29 G48 G49 V82
Binding residue (residue number reindexed from 1)	R8 D25 G27 A28 D29 G48 G49 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=9.70,Ki=0.20nM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1eby, PDBe:1eby, PDBj:1eby
PDBsum	1eby
PubMed	12694187
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1eby Chain A Binding Site BS01