Structure of PDB 3gga Chain G Binding Site BS01

Receptor Information
>3gga Chain G (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 IDGGW
InChIInChI=1S/C39H53N5O7/c1-38(2,3)32(43-36(48)50-7)34(46)41-28(22-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-31(45)30(23-25-14-10-9-11-15-25)42-35(47)33(39(4,5)6)44-37(49)51-8/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t28-,30-,31-,32+,33+/m0/s1
InChIKeyGFEQPJLSPPMUEG-VYIXFUBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NC(Cc1ccc(cc1)c2ccccn2)CC(C(Cc3ccccc3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CACTVS 3.341COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)c2ccccn2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
CACTVS 3.341COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccn3)C(C)(C)C
ACDLabs 10.04O=C(OC)NC(C(=O)NC(Cc1ccccc1)C(O)CC(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc3ccc(c2ncccc2)cc3)C(C)(C)C
FormulaC39 H53 N5 O7
Namemethyl [(1S,4S,5S,7S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,8,11-triazatetradec-1-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000058626855
PDB chain3gga Chain H Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3gga 2-Pyridyl P1'-substituted symmetry-based human immunodeficiency virus protease inhibitors (A-792611 and A-790742) with potential for convenient dosing and reduced side effects.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 G49 V82
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 G49 V82
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3gga, PDBe:3gga, PDBj:3gga
PDBsum3gga
PubMed19323562
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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