Structure of PDB 3kfs Chain A Binding Site BS01

Receptor Information
>3kfs 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID3TL
InChIInChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKeyBJJPNOGMLLUCER-KUTQPOQPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.7.0C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4
CACTVS 3.370CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C
CACTVS 3.370CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C
FormulaC50 H64 N6 O10
Namebenzyl [(1S,4S,7S,8R,9R,10S,13S,16S)-7,10-dibenzyl-8,9-dihydroxy-1,16-dimethyl-4,13-bis(1-methylethyl)-2,5,12,15,18-pentaoxo-20-phenyl-19-oxa-3,6,11,14,17-pentaazaicos-1-yl]carbamate;
TL-3, C2 symmetric inhibitor
ChEMBLCHEMBL449611
DrugBank
ZINCZINC000150340941
PDB chain3kfs 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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PDB3kfs Fragment-based screen against HIV protease.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 M46 I47 G48 G49 I50 P81
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 M46 I47 G48 G49 I50 P81
Annotation score1
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:3kfs, PDBe:3kfs, PDBj:3kfs
PDBsum3kfs
PubMed20659109
UniProtP12499|POL_HV1Z2 Gag-Pol polyprotein (Gene Name=gag-pol)

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