Structure of PDB 3qrm Chain A Binding Site BS01

Receptor Information
>3qrm Chain A (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 IDNK7
InChIInChI=1S/C27H26F6N4O3S/c28-26(29,30)20-7-1-17(2-8-20)13-36-23-14-35-15-24(23)37(16-18-3-9-21(10-4-18)27(31,32)33)41(39,40)22-11-5-19(6-12-22)25(34)38/h1-12,23-24,35-36H,13-16H2,(H2,34,38)/t23-,24-/m0/s1
InChIKeyUMJXENCLPLBDKV-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(F)(F)F
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(F)(F)F
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[CH]3CNC[CH]3NCc4ccc(cc4)C(F)(F)F
CACTVS 3.370NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4ccc(cc4)C(F)(F)F
ACDLabs 12.01O=S(=O)(N(C2C(NCc1ccc(cc1)C(F)(F)F)CNC2)Cc3ccc(cc3)C(F)(F)F)c4ccc(C(=O)N)cc4
FormulaC27 H26 F6 N4 O3 S
Name4-{[4-(trifluoromethyl)benzyl][(3S,4S)-4-{[4-(trifluoromethyl)benzyl]amino}pyrrolidin-3-yl]sulfamoyl}benzamide
ChEMBL
DrugBank
ZINCZINC000098209229
PDB chain3qrm 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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PDB3qrm Design of a series of novel three-armed pyrrolidine-based inhibitors for HIV-1 protease
Resolution1.731 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 D30 I47 G48 I50
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 I47 G48 I50
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:3qrm, PDBe:3qrm, PDBj:3qrm
PDBsum3qrm
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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