Structure of PDB 6o0w Chain A Binding Site BS01

Receptor Information

>6o0w Chain A (length=169) Species: 103349 (Vitis rotundifolia)

RTITYDVFLSFRGEDTRFNFTDHLYSALGRRGIRTFRDDKLRRGEAIAPE
LLKAIEESRSSVIVFSENYARSRWCLDELVKIMECHKDKKDPGHAVFPIF
YHVDPSHVRKQEGSFGEAFAGYGENLKDKIPRWRTALTEAANLSGWPLQD
GYESNQIKEITDSIFRRLK

Ligand information

• Ligand ID: A2P
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
• InChIKey: AEOBEOJCBAYXBA-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O[P](O)(O)=O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)OP(=O)(O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)OP(=O)(O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-2'-5'-DIPHOSPHATE
• ChEMBL: CHEMBL1161861
• DrugBank: DB02098
• ZINC: ZINC000004096223
• PDB chain: 6o0w Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6o0w NAD+cleavage activity by animal and plant TIR domains in cell death pathways.
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): R34 G35 E36 R39 R64 R65 G66 W96
• Binding residue (residue number reindexed from 1): R12 G13 E14 R17 R42 R43 G44 W74
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.2.2.-
  3.2.2.6: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase.

Gene Ontology

Biological Process

• GO:0007165 signal transduction

External links

• PDB: RCSB:6o0w, PDBe:6o0w, PDBj:6o0w
• PDBsum: 6o0w
• PubMed: 31439792
• UniProt: V9M398|RUN1_VITRO Disease resistance protein RUN1 (Gene Name=RUN1)