Structure of PDB 6nuj Chain A Binding Site BS01

Receptor Information

>6nuj Chain A (length=131) Species: 11676 (Human immunodeficiency virus 1)

SPGIWQLDCTHLEGKVILVAVHVASGYIEAEVIPAETGQETAYFLLKLAG
RWPVKTVHTDNGSNFTSTTVKAACWWAGIKQSMNKELKKIIGQVRDQAEH
LKTAVQMAVFIHNHKRYSAGERIVDIIATDI

Ligand information

• Ligand ID: L3D
• InChI: InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
• InChIKey: MIXIIJCBELCMCZ-VWLOTQADSA-N
• SMILES:
  CACTVS 3.385: Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O
  OpenEye OEToolkits 2.0.7: Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C
  OpenEye OEToolkits 2.0.7: Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C
  CACTVS 3.385: Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O
  ACDLabs 12.01: Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5
• Formula: C27 H26 N2 O4
• Name: (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid
• ChEMBL: CHEMBL3259907
• ZINC: ZINC000169335815
• PDB chain: 6nuj Chain A Residue 300

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nuj HIV-1 integrase tetramers are the antiviral target of pyridine-based allosteric integrase inhibitors.
• Resolution: 2.10003 Å
• Binding residue (original residue number in PDB): Q168 E170 H171 T174 M178
• Binding residue (residue number reindexed from 1): Q97 E99 H100 T103 M107
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:6nuj, PDBe:6nuj, PDBj:6nuj
• PDBsum: 6nuj
• PubMed: 31120420
• UniProt: F2WR52