Structure of PDB 6qva Chain A Binding Site BS01

Receptor Information

>6qva Chain A (length=310) Species: 194439 (Chlorobaculum tepidum TLS)

RLQLDAHASIHENVRRLLQFTTSIMEANEEGIRKDIDSEFLHDFRVAIRR
SRSILRLLNGVFDPEKTAWMLAGLRELGKRTNDLRDSDVYLLRREEYTSL
LPPSLRPALDPFFSDLEADKRLHHRQFCRYLTGREYSGFMTSLKEFIAEG
ELPDPETAPLAAEPTGDVAAKTIRKALKKVLVHGRRTGSETSDAELHELR
IDCKKLRYLLEFFASLFPPKATAQVLRQMKTLQDNLGTFVDLTVQMEFLQ
SRLETIPADRGGISEAAAIGGLLTTLYRKREKVREHFHEIFSGFDSNETG
ELFDELLTGL

Ligand information

• Ligand ID: 9PI
• InChI: InChI=1S/H11O28P9/c1-29(2,3)21-31(7,8)23-33(11,12)25-35(15,16)27-37(19,20)28-36(17,18)26-34(13,14)24-32(9,10)22-30(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H2,1,2,3)(H2,4,5,6)
• InChIKey: CGJFWWJXTCZYEB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.5: OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
• Formula: H11 O28 P9
• Name: bis[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl] hydrogen phosphate
• PDB chain: 6qva Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6qva Molecular characterization of CHAD domains as inorganic polyphosphate-binding modules.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): H253 R256 R260 R296 K415 R418
• Binding residue (residue number reindexed from 1): H42 R45 R49 R85 K204 R207
• Annotation score: 1
• Binding affinity: MOAD: ic50~1uM

External links

• PDB: RCSB:6qva, PDBe:6qva, PDBj:6qva
• PDBsum: 6qva
• PubMed: 31133615
• UniProt: Q8KE09