Structure of PDB 3i6o Chain B Binding Site BS01

Receptor Information
>3i6o Chain B (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
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand IDGR6
InChIInChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3+/t25-,26-,27+,29-,31+/m0/s1
InChIKeyZQJBDIZBNGQJDT-JZAADHNPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2c(OCC\C=C\CCCCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)[S]2(=O)=O)c1
CACTVS 3.341COc1ccc2c(OCCC=CCCCCN(C[CH](O)[CH](Cc3ccccc3)NC(=O)O[CH]4CO[CH]5OCC[CH]45)[S]2(=O)=O)c1
ACDLabs 10.04O=C(OC1C2CCOC2OC1)NC(Cc3ccccc3)C(O)CN5CCCCC=CCCOc4cc(OC)ccc4S5(=O)=O
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OCC\C=C\CCCCN(S2(=O)=O)C[C@H]([C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
OpenEye OEToolkits 1.5.0COc1ccc2c(c1)OCCC=CCCCCN(S2(=O)=O)CC(C(Cc3ccccc3)NC(=O)OC4COC5C4CCO5)O
FormulaC32 H42 N2 O9 S
Name(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-1-benzyl-2-hydroxy-3-[(7E)-13-methoxy-1,1-dioxido-3,4,5,6,9,10-hexahydro-2H-11,1,2-benzoxathiazacyclotridecin-2-yl]propyl}carbamate
ChEMBLCHEMBL578406
DrugBank
ZINCZINC000049722570
PDB chain3i6o Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3i6o Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		D125 G127 A128 D129 D130 G148 P181 V182 I184
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D29 D30 G48 P81 V82 I84
Annotation score1
Binding affinityMOAD: Ki=45pM
PDBbind-CN: -logKd/Ki=10.35,Ki=45pM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 T126 G127
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:3i6o, PDBe:3i6o, PDBj:3i6o
PDBsum3i6o
PubMed19746963
UniProtP03367|POL_HV1BR Gag-Pol polyprotein (Gene Name=gag-pol)

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