Structure of PDB 4gb2 Chain A Binding Site BS01

Receptor Information
>4gb2 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 ID0LQ
InChIInChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1
InChIKeyYLCOBFHUORVRLI-NSOVKSMOSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6
CACTVS 3.370O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.7.6c1ccc(cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6
CACTVS 3.370O=C1N([CH]2CNC[CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6
FormulaC32 H29 N3 O2
Name(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
ChEMBL
DrugBank
ZINCZINC000095920838
PDB chain4gb2 Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gb2 Cocrystallization of potent pyrrolidine based HIV-1 protease inhibitors
Resolution1.788 Å
Binding residue
(original residue number in PDB)		D25 G27 V82
Binding residue
(residue number reindexed from 1)		D25 G27 V82
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:4gb2, PDBe:4gb2, PDBj:4gb2
PDBsum4gb2
PubMed
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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