Structure of PDB 2qhy Chain A Binding Site BS01

Receptor Information
>2qhy 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]
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDMZ1
InChIInChI=1S/C26H28F3N3O5S2/c1-16(30-17(2)33)26(35)31-23(11-18-7-4-3-5-8-18)24(34)15-32(14-19-9-6-10-38-19)39(36,37)25-13-21(28)20(27)12-22(25)29/h3-10,12-13,16,23-24,34H,11,14-15H2,1-2H3,(H,30,33)(H,31,35)/t16-,23-,24+/m0/s1
InChIKeySQOYURLVDZJWFJ-VVMYJBMMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)NC(Cc1ccccc1)C(CN(Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](Cc2cccs2)S(=O)(=O)c3cc(c(cc3F)F)F)O)NC(=O)C
CACTVS 3.341C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
CACTVS 3.341C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc2sccc2)[S](=O)(=O)c3cc(F)c(F)cc3F
ACDLabs 10.04O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C(NC(=O)C)C)Cc2ccccc2)c3cc(F)c(F)cc3F
FormulaC26 H28 F3 N3 O5 S2
NameN~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-L-ALANINAMIDE
ChEMBLCHEMBL514175
DrugBank
ZINCZINC000016052443
PDB chain2qhy Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2qhy HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 I50 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 I50 V82 I84
Annotation score1
Binding affinityMOAD: Ki=33nM
PDBbind-CN: -logKd/Ki=7.48,Ki=33nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2qhy, PDBe:2qhy, PDBj:2qhy
PDBsum2qhy
PubMed18412349
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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