Structure of PDB 5cok Chain B Binding Site BS01

Receptor Information

>5cok Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPLVTIKIGGQLKEALLNTGADDTVLEEMSLPGRWKPKMIGGI
GGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF

Ligand information

• Ligand ID: 52U
• InChI: InChI=1S/C29H40N2O8S/c1-20(2)18-31(40(34,35)23-11-9-22(36-3)10-12-23)19-26(32)25(17-21-7-5-4-6-8-21)30-29(33)39-27-14-16-38-28-24(27)13-15-37-28/h4-12,20,24-28,32H,13-19H2,1-3H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
• InChIKey: JOCIWRMOTYJUAO-AJIIGFCHSA-N
• SMILES:
  OpenEye OEToolkits 1.9.2: CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2CCOC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
  ACDLabs 12.01: c4cc(S(N(CC(O)C(NC(OC2C1C(OCC1)OCC2)=O)Cc3ccccc3)CC(C)C)(=O)=O)ccc4OC
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3CCO[CH]4OCC[CH]34
  OpenEye OEToolkits 1.9.2: CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)OC
  CACTVS 3.385: COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CCO[C@H]4OCC[C@@H]34
• Formula: C29 H40 N2 O8 S
• Name: (3aS,4S,7aR)-hexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate;
  GRL-0476
• ChEMBL: CHEMBL1651153
• ZINC: ZINC000066111810
• PDB chain: 5cok Chain A Residue 400

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5cok 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.
• Resolution: 1.801 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 score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): N25 T26 G27
• Catalytic site (residue number reindexed from 1): N25 T26 G27

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5cok, PDBe:5cok, PDBj:5cok
• PDBsum: 5cok
• PubMed: 26581995
• UniProt: G0X8E8