Structure of PDB 1hps Chain B Binding Site BS01

Receptor Information
>1hps 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDRUN
InChIInChI=1S/C38H46N4O5/c1-25(2)34(42-38(46)47-24-29-18-12-7-13-19-29)37(45)41-31(21-28-16-10-6-11-17-28)33(43)22-30(20-27-14-8-5-9-15-27)36-39-23-32(40-36)35(44)26(3)4/h5-19,23,25-26,30-31,33-34,43H,20-22,24H2,1-4H3,(H,39,40)(H,41,45)(H,42,46)/t30-,31+,33+,34+/m1/s1
InChIKeyRQAVEWKEUKIFLD-LVPKLHHISA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@@H](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(O)CC(c2ncc(n2)C(=O)C(C)C)Cc3ccccc3)Cc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)C(CC(Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@@H](Cc2ccccc2)c3[nH]c(cn3)C(=O)C(C)C)O)NC(=O)OCc4ccccc4
CACTVS 3.341CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)C[CH](Cc3ccccc3)c4[nH]c(cn4)C(=O)C(C)C
FormulaC38 H46 N4 O5
Name2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE;
SB206343
ChEMBLCHEMBL326473
DrugBank
ZINC
PDB chain1hps Chain B Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hps Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 A28 G48 G49 P81
Binding residue
(residue number reindexed from 1)		R8 D25 G27 A28 G48 G49 P81
Annotation score1
Binding affinityMOAD: Ki=0.6nM
PDBbind-CN: -logKd/Ki=9.22,Ki=0.6nM
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1hps, PDBe:1hps, PDBj:1hps
PDBsum1hps
PubMed7932533
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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