BioLiP

Receptor Information

>1k6t 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]

PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPTNVIGRNLLTQIGCTLNF

Ligand ID

XN1

InChI

InChI=1S/C37H49N5O4/c1-25(27-12-6-5-7-13-27)31(35(45)39-34-30-15-9-8-14-28(30)19-33(34)44)20-29(43)23-42-18-17-41(22-26-11-10-16-38-21-26)24-32(42)36(46)40-37(2,3)4/h5-16,21,25,29,31-34,43-44H,17-20,22-24H2,1-4H3,(H,39,45)(H,40,46)/t25-,29+,31+,32+,33-,34+/m1/s1

InChIKey

AITMPVIQUIXEST-FGUNTGOFSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[CH]([CH](C[CH](O)CN1CCN(C[CH]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)c5ccccc5
CACTVS 3.341	C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2cccnc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)c5ccccc5
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)Cc3cccnc3)O)C(=O)N[C@H]4c5ccccc5C[C@H]4O
ACDLabs 10.04	O=C(NC2c1ccccc1CC2O)C(C(c3ccccc3)C)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
OpenEye OEToolkits 1.5.0	CC(c1ccccc1)C(CC(CN2CCN(CC2C(=O)NC(C)(C)C)Cc3cccnc3)O)C(=O)NC4c5ccccc5CC4O

Formula

C37 H49 N5 O4

Name

N-[2-HYDROXY-1-INDANYL]-5-[(2-TERTIARYBUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4-HYDROXY-2-(1-PHENYLETHYL)-PEN TANAMIDE;
ANALOGUE OF INDINAVIR

PDB chain

1k6t Chain B Residue 509 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1k6t Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease.
Resolution	2.25 Å
Binding residue (original residue number in PDB)	R8 D25 G48 G49
Binding residue (residue number reindexed from 1)	R8 D25 G48 G49
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.62,Kd=24nM

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:1k6t, PDBe:1k6t, PDBj:1k6t
PDBsum	1k6t
PubMed	11790852
UniProt	P35963\|POL_HV1Y2 Gag-Pol polyprotein (Gene Name=gag-pol)

[Back to BioLiP]

Structure of PDB 1k6t Chain A Binding Site BS01