Structure of PDB 6rwm Chain A Binding Site BS08

Receptor Information

>6rwm Chain A (length=270) Species: 11723 (Simian immunodeficiency virus)

GFLDGIEKAQEEHEKYHNNWRAMAEDFQIPQVVAKEIVAQCPKCQVKGEA
MHGQVDASPKTWQMDCTHLEGKVIIVAVHVASGYIEAEVLPAETGKETAH
FLLKLAARWPVKHLHTDNGDNFTSSAVQAVCWWAQIEHTFGVPYNPQSQG
VVESMNHQLKTIITQIRDQAEKIETAVQMAVLIHNFKRKGGIGGYSAGER
IIDIIASDLQTTKLQNQISKIQNFRVYFREGRDQQWKGPATLIWKGEGAV
VIQDGQDLKVVPRRKCKIIK

Ligand information

• Ligand ID: KLQ
• InChI: InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
• InChIKey: SOLUWJRYJLAZCX-LYOVBCGYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1c(cc(c(c1F)CNC(=O)C2=CN3CC4N(C5CCC(C5)O4)C(=O)C3=C(C2=O)O)F)F
  CACTVS 3.385: OC1=C2N(C[C@H]3O[C@@H]4CC[C@@H](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
  CACTVS 3.385: OC1=C2N(C[CH]3O[CH]4CC[CH](C4)N3C2=O)C=C(C(=O)NCc5c(F)cc(F)cc5F)C1=O
  OpenEye OEToolkits 2.0.7: c1c(cc(c(c1F)CNC(=O)C2=CN3C[C@@H]4N([C@H]5CC[C@H](C5)O4)C(=O)C3=C(C2=O)O)F)F
• Formula: C21 H18 F3 N3 O5
• Name: Bictegravir
• ChEMBL: CHEMBL3989866
• DrugBank: DB11799
• PDB chain: 6rwm Chain A Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6rwm Structural basis of second-generation HIV integrase inhibitor action and viral resistance.
• Resolution: 2.81 Å
• Binding residue (original residue number in PDB): D64 D116 P145 Q146 E152
• Binding residue (residue number reindexed from 1): D65 D117 P146 Q147 E153
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.1.13.2: exoribonuclease H.
  3.1.26.13: retroviral ribonuclease H.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0008270 zinc ion binding

Biological Process

• GO:0015074 DNA integration

External links

• PDB: RCSB:6rwm, PDBe:6rwm, PDBj:6rwm
• PDBsum: 6rwm
• PubMed: 32001525
• UniProt: E1ANT8