Structure of PDB 5ll0 Chain D Binding Site BS01

Receptor Information

>5ll0 Chain D (length=242) Species: 177416 (Francisella tularensis subsp. tularensis SCHU S4)

IPRNVYEKQKHYLQIELLKFQKWVKENNKKVLIIFEGRDAAGKGGTIKRM
MEHLNPRGAKVIALEKPSEQERNQWYFQRYIEHLPSGGEIVLFDRSWYNR
AGVERVMGFCTEREYFLFLEQAPQLEKMLVDSGTMIIKFWFSVSQQEQKN
RFAARESHPLKQWKLSPIDKASLDKWDDYTEAKERMFIYTDKPYAPWVIV
KSDDKKRARLNAIRYILNNVDYDNKDHEVAIPPDPLIVGTSS

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: 5ll0 Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5ll0 Substrate recognition and mechanism revealed by ligand-bound polyphosphate kinase 2 structures.
• Resolution: 1.96 Å
• Binding residue (original residue number in PDB): R26 Y29 E30 K33 A63 G65 K66 G67 G68 R72 R178 K184 K187 K228 K229 R232
• Binding residue (residue number reindexed from 1): R3 Y6 E7 K10 A40 G42 K43 G44 G45 R49 R155 K161 K164 K205 K206 R209
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.4.-

Gene Ontology

Molecular Function

• GO:0008976 polyphosphate kinase activity
• GO:0016301 kinase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006793 phosphorus metabolic process
• GO:0016310 phosphorylation

External links

• PDB: RCSB:5ll0, PDBe:5ll0, PDBj:5ll0
• PDBsum: 5ll0
• PubMed: 29531036
• UniProt: Q5NEQ5