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Receptor Information

>1k6v Chain B (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]

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF

Ligand ID

XN2

InChI

InChI=1S/C39H50N4O6/c1-25(27-10-6-5-7-11-27)31(37(46)40-36-30-13-9-8-12-28(30)19-33(36)45)20-29(44)22-43-17-16-42(23-32(43)38(47)41-39(2,3)4)21-26-14-15-34-35(18-26)49-24-48-34/h5-15,18,25,29,31-33,36,44-45H,16-17,19-24H2,1-4H3,(H,40,46)(H,41,47)/t25-,29+,31+,32+,33-,36+/m1/s1

InChIKey

MJIRDPUZGGHJMX-OIVSQUILSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[CH]4[CH](O)Cc5ccccc45)c6ccccc6
ACDLabs 10.04	O=C(NC2c1ccccc1CC2O)C(C(c3ccccc3)C)CC(O)CN4C(C(=O)NC(C)(C)C)CN(CC4)Cc5ccc6OCOc6c5
CACTVS 3.341	C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c6ccccc6
OpenEye OEToolkits 1.5.0	C[C@H](c1ccccc1)[C@H](C[C@@H](C[N@@]2CC[N@](C[C@H]2C(=O)NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O
OpenEye OEToolkits 1.5.0	CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3ccc4c(c3)OCO4)O)C(=O)NC5c6ccccc6CC5O

Formula

C39 H50 N4 O6

Name

N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(BENZO[1,3]DIOXOL-5-YLMETHYL)-PIPERAZINO]-4-HYDROXY-2-(1-PHE NYLETHYL)-PENTANAMIDE;
ANALOGUE OF INDINAVIR DRUG

PDB chain

1k6v Chain B Residue 252 [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	1k6v Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 D30 G48 P81
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 D30 G48 P81
Annotation score	1
Binding affinity	MOAD: Kd=120nM PDBbind-CN: -logKd/Ki=6.92,Kd=120nM

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:1k6v, PDBe:1k6v, PDBj:1k6v
PDBsum	1k6v
PubMed	11790852
UniProt	P35963\|POL_HV1Y2 Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1k6v Chain B Binding Site BS01