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Receptor Information

>1sdu 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]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLMTQIGATLNF

Ligand ID

MK1

InChI

InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1

InChIKey

CBVCZFGXHXORBI-PXQQMZJSSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5
ACDLabs 10.04	O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CN5C(C(=O)NC(C)(C)C)CN(Cc4cnccc4)CC5
CACTVS 3.341	CC(C)(C)NC(=O)[CH]1CN(CCN1C[CH](O)C[CH](Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)Cc5cccnc5
OpenEye OEToolkits 1.5.0	CC(C)(C)NC(=O)C1CN(CCN1CC(CC(Cc2ccccc2)C(=O)NC3c4ccccc4CC3O)O)Cc5cccnc5
OpenEye OEToolkits 1.5.0	CC(C)(C)NC(=O)[C@@H]1C[N@@](CC[N@]1C[C@H](C[C@@H](Cc2ccccc2)C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)Cc5cccnc5

Formula

C36 H47 N5 O4

Name

N-[2(R)-HYDROXY-1(S)-INDANYL]-5-[(2(S)-TERTIARY BUTYLAMINOCARBONYL)-4(3-PYRIDYLMETHYL)PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYLPENTANAMIDE;
INDINAVIR

PDB chain

1sdu Chain B Residue 902 [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	1sdu Crystal structures of HIV protease V82A and L90M mutants reveal changes in the indinavir-binding site
Resolution	1.25 Å
Binding residue (original residue number in PDB)	R8 D25 G27 G48 G49 V82
Binding residue (residue number reindexed from 1)	R8 D25 G27 G48 G49 V82
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=10.07,Ki=86pM

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:1sdu, PDBe:1sdu, PDBj:1sdu
PDBsum	1sdu
PubMed	15066177
UniProt	P03367\|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 1sdu Chain A Binding Site BS01