Structure of PDB 2pqz Chain A Binding Site BS01

Receptor Information
>2pqz 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]
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 A28 D30 V32 G49 I50 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 V32 G49 I50 I84
Annotation score1
Binding affinityMOAD: Ki=2.15uM
PDBbind-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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