Structure of PDB 4eyr Chain B Binding Site BS01

Receptor Information

>4eyr Chain B (length=99) Species: 11676 (Human immunodeficiency virus 1)

PQITLWQRPIVTIKIGGQLKEALLNTGADDTVLEEVNLPGRWKPKLIGGI
GGFVKVRQYDQVPIEICGHKVIGTVLVGPTPTNVIGRNLMTQIGCTLNF

Ligand information

• Ligand ID: RIT
• InChI: InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
• InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3ccccc3)NC(=O)OCc4cncs4)O
  OpenEye OEToolkits 1.7.0: CC(C)c1nc(cs1)CN(C)C(=O)NC(C(C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)NC(=O)OCc4cncs4)O
  CACTVS 3.370: CC(C)[CH](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[CH](O)[CH](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
  CACTVS 3.370: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc3scnc3)Cc4ccccc4
  ACDLabs 12.01: O=C(OCc1scnc1)NC(Cc2ccccc2)C(O)CC(NC(=O)C(NC(=O)N(Cc3nc(sc3)C(C)C)C)C(C)C)Cc4ccccc4
• Formula: C37 H48 N6 O5 S2
• Name: RITONAVIR;
  A-84538
• ChEMBL: CHEMBL163
• DrugBank: DB00503
• ZINC: ZINC000003944422
• PDB chain: 4eyr Chain B Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4eyr Insights into the mechanism of drug resistance: X-ray structure analysis of multi-drug resistant HIV-1 protease ritonavir complex.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): R8 N25 G27 A28 D29 D30 T82
• Binding residue (residue number reindexed from 1): R8 N25 G27 A28 D29 D30 T82
• Annotation score: 1
• Binding affinity: MOAD: ic50=237nM
  PDBbind-CN: -logKd/Ki=6.63,IC50=237nM

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: 3.1.26.13: retroviral ribonuclease H.

Gene Ontology

Molecular Function

• GO:0004190 aspartic-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:4eyr, PDBe:4eyr, PDBj:4eyr
• PDBsum: 4eyr
• PubMed: 23313846
• UniProt: Q000H7