Structure of PDB 6otg Chain A Binding Site BS01

Receptor Information
>6otg 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTIIEEMSLPGRWKPKMVGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPINIIGRNLLTQIGATLNF
Ligand information
Ligand ID4UY
InChIInChI=1S/C29H41N3O8S/c1-19(2)15-32(41(35,36)22-12-10-21(37-4)11-13-22)16-25(33)23(14-20-8-6-5-7-9-20)31-29(34)40-26-18-39-28-27(26)24(30-3)17-38-28/h5-13,19,23-28,30,33H,14-18H2,1-4H3,(H,31,34)/t23-,24-,25+,26-,27-,28+/m0/s1
InChIKeyRTQZESJLDDKIAO-HJCZHRQASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2[C@H](CO3)NC)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385CN[C@H]1CO[C@@H]2OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
ACDLabs 12.01c1(ccc(cc1)S(=O)(N(CC(C)C)CC(O)C(NC(OC2COC3OCC(C23)NC)=O)Cc4ccccc4)=O)OC
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2C(CO3)NC)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385CN[CH]1CO[CH]2OC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
FormulaC29 H41 N3 O8 S
Name(3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBLCHEMBL3605643
DrugBank
ZINCZINC000263620994
PDB chain6otg Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6otg Structural studies of antiviral inhibitor with HIV-1 protease bearing drug resistant substitutions of V32I, I47V and V82I.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 I32 G48 P81 I82
Binding residue
(residue number reindexed from 1)		D25 A28 D30 I32 G48 P81 I82
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 ?
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:6otg, PDBe:6otg, PDBj:6otg
PDBsum6otg
PubMed31092330
UniProtQ7SSI0

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