Structure of PDB 2pqz Chain B Binding Site BS01

Receptor Information
>2pqz 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 IDG0G
InChIInChI=1S/C30H31N3O4S2/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28/h1-20,29-31H,21-24H2/t29-,30-/m0/s1
InChIKeyFEURULQIDNOEMF-KYJUHHDHSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(C3C(N(Cc1ccccc1)S(=O)(=O)c2ccccc2)CNC3)Cc4ccccc4)c5ccccc5
CACTVS 3.341O=[S](=O)(N(Cc1ccccc1)[C@H]2CNC[C@@H]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN(C2CNCC2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S(=O)(=O)c5ccccc5
CACTVS 3.341O=[S](=O)(N(Cc1ccccc1)[CH]2CNC[CH]2N(Cc3ccccc3)[S](=O)(=O)c4ccccc4)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN([C@H]2CNC[C@@H]2N(Cc3ccccc3)S(=O)(=O)c4ccccc4)S(=O)(=O)c5ccccc5
FormulaC30 H31 N3 O4 S2
NameN,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE)
ChEMBLCHEMBL1196991
DrugBank
ZINCZINC000016052392
PDB chain2pqz Chain A Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2pqz Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		D25 G27 G49 I50 P81 I84
Binding residue
(residue number reindexed from 1)		D25 G27 G49 I50 P81 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.67,Ki=2.15uM
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:2pqz, PDBe:2pqz, PDBj:2pqz
PDBsum2pqz
PubMed18348517
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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