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Receptor Information

>1k6t 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

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

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Structure summary

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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)	D25 G27 A28 D29 D30 V32 I47 G48 P81
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 D30 V32 I47 G48 P81
Annotation score	1
Binding affinity	MOAD: Kd=24nM 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)

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Structure of PDB 1k6t Chain B Binding Site BS01