Structure of PDB 1aid Chain A Binding Site BS01
Receptor Information
>1aid Chain A (length=99) Species:
11676
(Human immunodeficiency virus 1) [
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PQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGI
GGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID
THK
InChI
InChI=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
InChIKey
KVDKNVPAAQKHKD-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
ACDLabs 10.04
Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4
CACTVS 3.341
OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
Formula
C23 H27 Cl F N O S2
Name
4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
ChEMBL
DrugBank
DB08622
ZINC
PDB chain
1aid Chain B Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
1aid
Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design.
Resolution
2.2 Å
Binding residue
(original residue number in PDB)
D30 V32 I47 T80 I84
Binding residue
(residue number reindexed from 1)
D30 V32 I47 T80 I84
Annotation score
1
Binding affinity
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
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:1aid
,
PDBe:1aid
,
PDBj:1aid
PDBsum
1aid
PubMed
8340363
UniProt
P03369
|POL_HV1A2 Gag-Pol polyprotein (Gene Name=gag-pol)
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