Structure of PDB 2qi3 Chain A Binding Site BS01

Receptor Information
>2qi3 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 IDMZ5
InChIInChI=1S/C27H37N3O5S2/c1-5-19(4)15-30(37(34,35)21-11-12-22-25(14-21)36-17-28-22)16-24(31)23(13-20-9-7-6-8-10-20)29-27(33)26(32)18(2)3/h6-12,14,17-19,23-24,26,31-32H,5,13,15-16H2,1-4H3,(H,29,33)/t19-,23-,24+,26-/m0/s1
InChIKeyFGPQFSNHIAFDDH-VSTDWJMWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3
OpenEye OEToolkits 1.5.0CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)O)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.341CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(O)C(C)C
CACTVS 3.341CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](O)C(C)C)[S](=O)(=O)c2ccc3ncsc3c2
FormulaC27 H37 N3 O5 S2
Name(2S)-N-[(1S,2R)-3-{(1,3-BENZOTHIAZOL-6-YLSULFONYL)[(2S)-2-METHYLBUTYL]AMINO}-1-BENZYL-2-HYDROXYPROPYL]-2-HYDROXY-3-METHYLBUTANAMIDE
ChEMBL
DrugBank
ZINCZINC000016052447
PDB chain2qi3 Chain B Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qi3 HIV-1 protease inhibitors from inverse design in the substrate envelope exhibit subnanomolar binding to drug-resistant variants.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 G48
Binding residue
(residue number reindexed from 1)		D25 G27 A28 G48
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=10.20,Ki=0.063nM
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:2qi3, PDBe:2qi3, PDBj:2qi3
PDBsum2qi3
PubMed18412349
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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