Structure of PDB 5coo Chain A Binding Site BS01

Receptor Information
>5coo 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]
PQITLWQRPLVTIKIGGQLKEALLNTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
Ligand information
Ligand ID52Z
InChIInChI=1S/C30H42N2O10S/c1-19(2)16-32(43(36,37)23-11-9-22(39-4)10-12-23)17-25(33)24(15-20-5-7-21(38-3)8-6-20)31-30(35)42-27-13-14-40-29-28(27)26(34)18-41-29/h5-12,19,24-29,33-34H,13-18H2,1-4H3,(H,31,35)/t24-,25+,26-,27-,28-,29-/m0/s1
InChIKeyASQJDYFICBMIJF-MJLLELGHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)CN(CC(C(Cc1ccc(cc1)OC)NC(=O)OC2CCOC3C2C(CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(C[CH](NC(=O)O[CH]2CCO[CH]3OC[CH](O)[CH]23)[CH](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1
ACDLabs 12.01c1cc(ccc1S(=O)(N(CC(C(Cc2ccc(cc2)OC)NC(OC3C4C(O)COC4OCC3)=O)O)CC(C)C)=O)OC
CACTVS 3.385COc1ccc(C[C@H](NC(=O)O[C@H]2CCO[C@H]3OC[C@H](O)[C@@H]23)[C@H](O)CN(CC(C)C)[S](=O)(=O)c4ccc(OC)cc4)cc1
OpenEye OEToolkits 1.9.2CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)OC)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2[C@H](CO3)O)O)S(=O)(=O)c4ccc(cc4)OC
FormulaC30 H42 N2 O10 S
Name(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-1-(4-methoxyphenyl)-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butan-2-yl]carbamate;
GRL-085
ChEMBL
DrugBank
ZINCZINC000143721855
PDB chain5coo Chain B Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5coo C-5-Modified Tetrahydropyrano-Tetrahydofuran-Derived Protease Inhibitors (PIs) Exert Potent Inhibition of the Replication of HIV-1 Variants Highly Resistant to Various PIs, including Darunavir.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N25 G27 A28 D29 D30 G48 I50
Binding residue
(residue number reindexed from 1)		N25 G27 A28 D29 D30 G48 I50
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N25 T26 G27
Catalytic site (residue number reindexed from 1) N25 T26 G27
Enzyme Commision number ?
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:5coo, PDBe:5coo, PDBj:5coo
PDBsum5coo
PubMed26581995
UniProtG0X8E8

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