Structure of PDB 3ggx Chain F Binding Site BS01

Receptor Information
>3ggx Chain F (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 IDGGX
InChIInChI=1S/C47H59N7O6/c1-31-15-14-18-35(49-31)30-53-25-26-54(45(53)59)41(47(5,6)7)43(57)51-38(28-32-16-10-9-11-17-32)39(55)29-36(50-42(56)40(46(2,3)4)52-44(58)60-8)27-33-20-22-34(23-21-33)37-19-12-13-24-48-37/h9-26,36,38-41,55H,27-30H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)/t36-,38+,39+,40-,41-/m1/s1
InChIKeyBTNNHZWTVQDFCK-YPINIOOUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(n1)CN2C=CN(C2=O)C(C(=O)NC(Cc3ccccc3)C(CC(Cc4ccc(cc4)c5ccccn5)NC(=O)C(C(C)(C)C)NC(=O)OC)O)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cccc(n1)CN2C=CN(C2=O)[C@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](C[C@@H](Cc4ccc(cc4)c5ccccn5)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)C(C)(C)C
ACDLabs 10.04O=C(OC)NC(C(=O)NC(Cc2ccc(c1ncccc1)cc2)CC(O)C(NC(=O)C(N3C=CN(C3=O)Cc4nc(ccc4)C)C(C)(C)C)Cc5ccccc5)C(C)(C)C
CACTVS 3.341COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
CACTVS 3.341COC(=O)N[CH](C(=O)N[CH](C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](N2C=CN(Cc3cccc(C)n3)C2=O)C(C)(C)C)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
FormulaC47 H59 N7 O6
Name
ChEMBL
DrugBank
ZINCZINC000098208938
PDB chain3ggx Chain E Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ggx 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.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D29 G48 I50 P81
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 G48 I50 P81
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3ggx, PDBe:3ggx, PDBj:3ggx
PDBsum3ggx
PubMed19323562
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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