Structure of PDB 3qrs Chain B Binding Site BS01

Receptor Information
>3qrs Chain B (length=99) Species: 11686 (Human immunodeficiency virus type 1 (BRU ISOLATE)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDNK8
InChIInChI=1S/C27H28F3N5O4S/c28-27(29,30)21-9-3-18(4-10-21)16-35(40(38,39)22-11-7-20(8-12-22)26(32)37)24-15-33-14-23(24)34-13-17-1-5-19(6-2-17)25(31)36/h1-12,23-24,33-34H,13-16H2,(H2,31,36)(H2,32,37)/t23-,24-/m0/s1
InChIKeyQABPKMACIZPDJR-ZEQRLZLVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1CNC2CNCC2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N
OpenEye OEToolkits 1.7.0c1cc(ccc1CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)S(=O)(=O)c4ccc(cc4)C(=O)N)C(=O)N
CACTVS 3.370NC(=O)c1ccc(CN[CH]2CNC[CH]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1
ACDLabs 12.01O=S(=O)(N(C2C(NCc1ccc(C(=O)N)cc1)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
CACTVS 3.370NC(=O)c1ccc(CN[C@H]2CNC[C@@H]2N(Cc3ccc(cc3)C(F)(F)F)[S](=O)(=O)c4ccc(cc4)C(N)=O)cc1
FormulaC27 H28 F3 N5 O4 S
Name4-({(3S,4S)-4-[(4-carbamoylbenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
ChEMBL
DrugBank
ZINCZINC000098209230
PDB chain3qrs Chain B Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qrs Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
Resolution1.59 Å
Binding residue
(original residue number in PDB)		R8 L23 D25 A28 D30 G48 G49 I50 P81 I84
Binding residue
(residue number reindexed from 1)		R8 L23 D25 A28 D30 G48 G49 I50 P81 I84
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3qrs, PDBe:3qrs, PDBj:3qrs
PDBsum3qrs
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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