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Receptor Information

>1d4i Chain A (length=99) Species: 12721 (Human immunodeficiency virus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand ID

BEG

InChI

InChI=1S/C38H40N2O7/c41-30-19-26-15-7-9-17-28(26)34(30)39-37(44)33(46-22-24-11-3-1-4-12-24)21-32(43)36(47-23-25-13-5-2-6-14-25)38(45)40-35-29-18-10-8-16-27(29)20-31(35)42/h1-18,30-36,41-43H,19-23H2,(H,39,44)(H,40,45)/t30-,31-,32-,33-,34+,35+,36-/m1/s1

InChIKey

AHAVBKNGKPWROK-UMFPTGFGSA-N

SMILES

Software	SMILES
CACTVS 3.341	O[C@H](C[C@@H](OCc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)[C@@H](OCc4ccccc4)C(=O)N[C@@H]5[C@H](O)Cc6ccccc56
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CO[C@H](C[C@H]([C@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)OCc4ccccc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)COC(CC(C(C(=O)NC2c3ccccc3CC2O)OCc4ccccc4)O)C(=O)NC5c6ccccc6CC5O
CACTVS 3.341	O[CH](C[CH](OCc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)[CH](OCc4ccccc4)C(=O)N[CH]5[CH](O)Cc6ccccc56
ACDLabs 10.04	O=C(NC2c1ccccc1CC2O)C(OCc3ccccc3)CC(O)C(OCc4ccccc4)C(=O)NC6c5ccccc5CC6O

Formula

C38 H40 N2 O7

Name

2,5-DIBENZYLOXY-3-HYDROXY-HEXANEDIOIC ACID BIS-[(2-HYDROXY-INDAN-1-YL)-AMIDE];
INHIBITOR BEA425

PDB chain

1d4i 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	1d4i Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors.
Resolution	1.81 Å
Binding residue (original residue number in PDB)	R8 D25 G27 A28 D29 D30 G48 G49 V82
Binding residue (residue number reindexed from 1)	R8 D25 G27 A28 D29 D30 G48 G49 V82
Annotation score	1
Binding affinity	MOAD: Ki=1.4nM PDBbind-CN: -logKd/Ki=8.85,Ki=1.40nM

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:1d4i, PDBe:1d4i, PDBj:1d4i
PDBsum	1d4i
PubMed	12694187
UniProt	P03366\|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1d4i Chain A Binding Site BS01