Structure of PDB 1htf Chain B Binding Site BS01

Receptor Information
>1htf 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDG26
InChIInChI=1S/C32H38N4O4S/c1-32(2)28(30(40)34-25(21-37)18-22-12-6-3-7-13-22)36-31(41-32)27(29(39)33-20-24-16-10-5-11-17-24)35-26(38)19-23-14-8-4-9-15-23/h3-17,25,27-28,31,36-37H,18-21H2,1-2H3,(H,33,39)(H,34,40)(H,35,38)/t25-,27-,28+,31-/m1/s1
InChIKeyUSQYZVYUUXQZHL-IIHCQYLKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(NC(S1)C(C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)NC(Cc4ccccc4)CO)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCc2ccccc2)NC(=O)Cc3ccccc3)C(=O)N[C@H](Cc4ccccc4)CO)C
CACTVS 3.341CC1(C)S[C@@H](N[C@H]1C(=O)N[C@@H](CO)Cc2ccccc2)[C@H](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4
ACDLabs 10.04O=C(NC(C(=O)NCc1ccccc1)C2SC(C(N2)C(=O)NC(Cc3ccccc3)CO)(C)C)Cc4ccccc4
CACTVS 3.341CC1(C)S[CH](N[CH]1C(=O)N[CH](CO)Cc2ccccc2)[CH](NC(=O)Cc3ccccc3)C(=O)NCc4ccccc4
FormulaC32 H38 N4 O4 S
Name2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO-METHYL)-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID (HYDROXYMETHYL-2-PHENYLETHYL)AMIDE;
GR126045
ChEMBLCHEMBL318814
DrugBank
ZINCZINC000036139649
PDB chain1htf Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1htf X-ray crystallographic studies of a series of penicillin-derived asymmetric inhibitors of HIV-1 protease.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R8 D25 G27 P81 V82
Binding residue
(residue number reindexed from 1)		R8 D25 G27 P81 V82
Annotation score1
Binding affinityMOAD: ic50=148nM
PDBbind-CN: -logKd/Ki=6.83,IC50=148nM
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:1htf, PDBe:1htf, PDBj:1htf
PDBsum1htf
PubMed8031777
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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