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Receptor Information

>7ma6 Chain A (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF

Ligand ID

K19

InChI

InChI=1S/C29H37N3O7S2/c1-3-19(2)15-32(41(35,36)21-9-10-23-27(14-21)40-18-30-23)16-25(33)24(13-20-7-5-4-6-8-20)31-29(34)39-26-17-38-28-22(26)11-12-37-28/h4-10,14,18-19,22,24-26,28,33H,3,11-13,15-17H2,1-2H3,(H,31,34)/t19-,22-,24-,25+,26-,28+/m0/s1

InChIKey

COTBSCQKHDXTHH-RPEWIUDZSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5
ACDLabs 12.01	O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN(CC(C)CC)S(=O)(=O)c4ccc5ncsc5c4
CACTVS 3.370	CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc5ncsc5c4
OpenEye OEToolkits 1.7.0	CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc5c(c4)scn5
CACTVS 3.370	CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc5ncsc5c4

Formula

C29 H37 N3 O7 S2

Name

(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate

PDB chain

7ma6 Chain A Residue 104 [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	7ma6 HIV-1 Protease (I84V) in Complex with UMass5
Resolution	1.995 Å
Binding residue (original residue number in PDB)	D25 G27 A28 D29 G48 I50 V82
Binding residue (residue number reindexed from 1)	D25 G27 A28 D29 G48 I50 V82
Annotation score	1

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:7ma6, PDBe:7ma6, PDBj:7ma6
PDBsum	7ma6
PubMed
UniProt	P03367\|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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Structure of PDB 7ma6 Chain A Binding Site BS01