Structure of PDB 1hte Chain A Binding Site BS01

Receptor Information
>1hte 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDG23
InChIInChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1
InChIKeyUDMBRVGTYILYDX-SVFBPWRDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)O)(C)C)Cc3ccccc3
CACTVS 3.341CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)O)C
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3
FormulaC23 H27 N3 O4 S
Name(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID;
GR123976
ChEMBL
DrugBankDB07806
ZINCZINC000003809861
PDB chain1hte Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hte X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A28 D29 D30 V32
Binding residue
(residue number reindexed from 1)		A28 D29 D30 V32
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,IC50=2265nM
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:1hte, PDBe:1hte, PDBj:1hte
PDBsum1hte
PubMed8031777
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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