Structure of PDB 5dgu Chain A Binding Site BS01

Receptor Information
>5dgu 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]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
Ligand information
Ligand ID5B7
InChIInChI=1S/C30H42N2O9S/c1-20(2)17-32(42(35,36)23-12-10-22(37-3)11-13-23)18-25(33)24(16-21-8-6-5-7-9-21)31-30(34)41-26-14-15-39-29-28(26)27(38-4)19-40-29/h5-13,20,24-29,33H,14-19H2,1-4H3,(H,31,34)/t24-,25+,26-,27-,28+,29-/m0/s1
InChIKeyGKKGOCPWBAJGKB-XYDZEHMXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2C(CO3)OC)O)S(=O)(=O)c4ccc(cc4)OC
ACDLabs 12.01c1(ccc(cc1)S(=O)(N(CC(O)C(NC(OC2CCOC3OCC(C23)OC)=O)Cc4ccccc4)CC(C)C)=O)OC
CACTVS 3.385CO[CH]1CO[CH]2OCC[CH](OC(=O)N[CH](Cc3ccccc3)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[CH]12
CACTVS 3.385CO[C@H]1CO[C@@H]2OCC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)[C@H]12
FormulaC30 H42 N2 O9 S
Name(3R,3aR,4S,7aS)-3-methoxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
ChEMBL
DrugBank
ZINCZINC000143722073
PDB chain5dgu Chain A 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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PDB5dgu Design, synthesis, biological evaluation and X-ray structural studies of HIV-1 protease inhibitors containing substituted fused-tetrahydropyranyl tetrahydrofuran as P2-ligands.
Resolution1.22 Å
Binding residue
(original residue number in PDB)		D25 A28 D30 G48 P81 V82
Binding residue
(residue number reindexed from 1)		D25 A28 D30 G48 P81 V82
Annotation score1
Binding affinityMOAD: Ki=0.0045nM
PDBbind-CN: -logKd/Ki=11.35,Ki=0.0045nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5dgu, PDBe:5dgu, PDBj:5dgu
PDBsum5dgu
PubMed26462551
UniProtP04585|POL_HV1H2 Gag-Pol polyprotein (Gene Name=gag-pol)

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