Structure of PDB 6d0d Chain A Binding Site BS01

Receptor Information
>6d0d 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]
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand IDFQ4
InChIInChI=1S/C29H39FN2O8S/c1-19(2)17-32(41(35,36)23-10-8-22(37-3)9-11-23)18-26(33)25(16-20-4-6-21(30)7-5-20)31-29(34)40-27-13-15-39-28-24(27)12-14-38-28/h4-11,19,24-28,33H,12-18H2,1-3H3,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
InChIKeyNIQHANOAJHWKET-AJIIGFCHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)CN(CC(C(Cc1ccc(cc1)F)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 2.0.6CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(F)cc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34
CACTVS 3.385COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccc(F)cc2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34
ACDLabs 12.01c1(OC)ccc(cc1)S(=O)(N(CC(C)C)CC(C(Cc2ccc(cc2)F)NC(=O)OC3CCOC4C3CCO4)O)=O
FormulaC29 H39 F N2 O8 S
Name(3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6d0d Chain B Residue 400 [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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PDB6d0d Novel Central Nervous System (CNS)-Targeting Protease Inhibitors for Drug-Resistant HIV Infection and HIV-Associated CNS Complications.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 G49 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 G49 P81 V82 I84
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
View graph for
Biological Process
External links
PDB RCSB:6d0d, PDBe:6d0d, PDBj:6d0d
PDBsum6d0d
PubMed31061155
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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