Structure of PDB 7le4 Chain B Binding Site BS01

Receptor Information
>7le4 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDK2D
InChIInChI=1S/C30H42N2O8S/c1-4-21(5-2)18-32(41(35,36)24-13-11-23(37-3)12-14-24)19-27(33)26(17-22-9-7-6-8-10-22)31-30(34)40-28-20-39-29-25(28)15-16-38-29/h6-14,21,25-29,33H,4-5,15-20H2,1-3H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
InChIKeyNTULOPNXUZKLEA-WNJKUOTESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(OC)cc4
ACDLabs 12.01O=S(=O)(c1ccc(OC)cc1)N(CC(CC)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4
OpenEye OEToolkits 1.7.0CCC(CC)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.370CCC(CC)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(OC)cc4
OpenEye OEToolkits 1.7.0CCC(CC)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
FormulaC30 H42 N2 O8 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-3-{(2-ethylbutyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl]carbamate
ChEMBL
DrugBank
ZINCZINC000098209067
PDB chain7le4 Chain A Residue 106 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7le4 HIV-1 Protease Inhibitors with a P1 Phosphonate Modification Maintain Potency against Drug Resistant Variants by Increased van der Waals Contacts with Flaps Residues
Resolution1.993 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 P81 I84
Binding residue
(residue number reindexed from 1)		D25 A28 D30 P81 I84
Annotation score1
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7le4, PDBe:7le4, PDBj:7le4
PDBsum7le4
PubMed
UniProtP12497|POL_HV1N5 Gag-Pol polyprotein (Gene Name=gag-pol)

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