Structure of PDB 5bry Chain A Binding Site BS01

Receptor Information
>5bry Chain A (length=99) Species: 11678 (Human immunodeficiency virus type 1 BH10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGI
GGFIKVRQYDQIIIEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
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 chain5bry 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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PDB5bry Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
Resolution1.34 Å
Binding residue
(original residue number in PDB)		D25 G27 A28 D30 G48 P81 V82 I84
Binding residue
(residue number reindexed from 1)		D25 G27 A28 D30 G48 P81 V82 I84
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=11.82,Ki=0.0015nM
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:5bry, PDBe:5bry, PDBj:5bry
PDBsum5bry
PubMed26306007
UniProtP03366|POL_HV1B1 Gag-Pol polyprotein (Gene Name=gag-pol)

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