Structure of PDB 6o6y Chain B Binding Site BS02

Receptor Information

>6o6y Chain B (length=432) Species: 342948 (Thermococcus onnurineus)

MKLLVVSWGDFERWKETKYRFGGETSVGPSTLPILQKVIKPDWTVIVLSD
TIGKDFSSVETLREDVRNRVMDFLDRIGAGREVDVIIAPGIGEFTHGSFR
GSAMDAYYYVLHALSEIIPTKGDLEVHFDSTHGLNYVTLLTYRALKDLLG
IAAVMNTVTFYAYNSDPFVPKITKELNINTIETTMVKPTPLSEPLPGFDE
YLCPYSMERAEFVRLKGSLNTLKNLRKEKKKLEAWIGSLLFGLPLLFLEE
FPDIGRLESYIEELAETWGGAIAVNAEEKAVTRRLAFGSGFGTLVKLLFQ
ARITRGLLVEEPYSIEKLYSVSDRLFRGSTLQRVRVELGKIEDKAIKYAR
KGAFPRDIPLRDFLGFDAANREVSPRNVLAHAGLEANVVEVSMEAWEPKR
PEEEAGRHTHLKYTPVGLKKVEDIVSRALKES

Ligand information

• Ligand ID: ACK
• InChI: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: KMYWVDDIPVNLME-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)C3C4C(C(O3)CO)OP(=O)(O4)O)N
  OpenEye OEToolkits 2.0.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)CO)OP(=O)(O4)O)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH]4O[P](O)(=O)O[CH]34
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H]4O[P](O)(=O)O[C@@H]34
• Formula: C10 H12 N5 O6 P
• Name: 2',3'- cyclic AMP
• ZINC: ZINC000001564775
• PDB chain: 6o6y Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6o6y CRISPR-Cas III-A Csm6 CARF Domain Is a Ring Nuclease Triggering Stepwise cA4Cleavage with ApA>p Formation Terminating RNase Activity.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): E337 K340 I341 L364 F366 N377 H381 L384 E385 A386
• Binding residue (residue number reindexed from 1): E337 K340 I341 L364 F366 N377 H381 L384 E385 A386
• Annotation score: 1

External links

• PDB: RCSB:6o6y, PDBe:6o6y, PDBj:6o6y
• PDBsum: 6o6y
• PubMed: 31326273
• UniProt: B6YWC3