Structure of PDB 1aid Chain B Binding Site BS01

Receptor Information
>1aid 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]
PQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDTHK
InChIInChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChIKeyKVDKNVPAAQKHKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
ACDLabs 10.04Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4
CACTVS 3.341OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
FormulaC23 H27 Cl F N O S2
Name4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
ChEMBL
DrugBankDB08622
ZINC
PDB chain1aid Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aid Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I47 I50 T80
Binding residue
(residue number reindexed from 1)		I47 I50 T80
Annotation score1
Binding affinityMOAD: Ki=15uM
PDBbind-CN: -logKd/Ki=4.82,Ki=15uM
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:1aid, PDBe:1aid, PDBj:1aid
PDBsum1aid
PubMed8340363
UniProtP03369|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)

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