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Receptor Information

>1ec0 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]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

BED

InChI

InChI=1S/C38H38F2N2O8/c39-27-15-7-3-11-23(27)19-49-35(37(47)41-31-25-13-5-1-9-21(25)17-29(31)43)33(45)34(46)36(50-20-24-12-4-8-16-28(24)40)38(48)42-32-26-14-6-2-10-22(26)18-30(32)44/h1-16,29-36,43-46H,17-20H2,(H,41,47)(H,42,48)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1

InChIKey

LYHLPPXMBKMSSZ-JQFCFGFHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CC(C2NC(=O)C(C(C(C(C(=O)NC3c4ccccc4CC3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O
ACDLabs 10.04	Fc1ccccc1COC(C(=O)NC3c2ccccc2CC3O)C(O)C(O)C(OCc4ccccc4F)C(=O)NC6c5ccccc5CC6O
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C[C@H]([C@H]2NC(=O)[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]3c4ccccc4C[C@H]3O)OCc5ccccc5F)O)O)OCc6ccccc6F)O
CACTVS 3.341	O[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H](OCc3ccccc3F)[C@H](O)[C@@H](O)[C@@H](OCc4ccccc4F)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
CACTVS 3.341	O[CH]1Cc2ccccc2[CH]1NC(=O)[CH](OCc3ccccc3F)[CH](O)[CH](O)[CH](OCc4ccccc4F)C(=O)N[CH]5[CH](O)Cc6ccccc56

Formula

C38 H38 F2 N2 O8

Name

N,N-[2,5-O-DI-2-FLUORO-BENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL];
INHIBITOR BEA403

PDB chain

1ec0 Chain A 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	1ec0 Symmetric fluoro-substituted diol-based HIV protease inhibitors. Ortho-fluorinated and meta-fluorinated P1/P1'-benzyloxy side groups significantly improve the antiviral activity and preserve binding efficacy
Resolution	1.79 Å
Binding residue (original residue number in PDB)	R8 D25 G27 A28 D29 D30 G48 G49 I50 P81 V82
Binding residue (residue number reindexed from 1)	R8 D25 G27 A28 D29 D30 G48 G49 I50 P81 V82
Annotation score	1
Binding affinity	MOAD: Ki=3.2nM PDBbind-CN: -logKd/Ki=8.49,Ki=3.2nM

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:1ec0, PDBe:1ec0, PDBj:1ec0
PDBsum	1ec0
PubMed	15560801
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1ec0 Chain A Binding Site BS01