Structure of PDB 6vve Chain A Binding Site BS01

Receptor Information

>6vve Chain A (length=283) Species: 446 (Legionella pneumophila)

PKINKIVNGTDLTPHYLSEPNKEFKIYRYNNEVYAVRFENDEPMDYVLMW
KSHKDYKELGKGEQGTVYEKTEDKAMKVSRGRHPREFYEEINLHIIEQQF
FLKYHGIQEHFVLGLWNIKNEENVYFYMPKINAIPINKKIDQPKIEEFVL
ALKELNDAGYWHPDLANNPYHISPQNLIATEEMVKTIDLDGGFRYDKGRV
DELSRKSLVYGKDQWLYVYNFIYPPTDEEDHRIDWRVPIEKWYENNRDES
LSDNPHTLLRFYHEGLISLPKKLAHDLHETILE

Ligand information

• Ligand ID: IHP
• InChI: InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4+,5-,6-
• InChIKey: IMQLKJBTEOYOSI-GPIVLXJGSA-N
• SMILES:
  CACTVS 3.385: O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
  ACDLabs 12.01
  OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
  CACTVS 3.385: O[P](O)(=O)O[C@@H]1[C@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
• Formula: C6 H18 O24 P6
• Name: INOSITOL HEXAKISPHOSPHATE;
  MYO-INOSITOL HEXAKISPHOSPHATE;
  INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• ChEMBL: CHEMBL1233511
• DrugBank: DB14981
• ZINC: ZINC000169289809
• PDB chain: 6vve Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6vve ALegionellaeffector kinase is activated by host inositol hexakisphosphate.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): H37 Y38 R50 W72 S74 H75 K76 K107 T108 K111 K156
• Binding residue (residue number reindexed from 1): H15 Y16 R28 W50 S52 H53 K54 K70 T71 K74 K119
• Annotation score: 4
• Binding affinity: MOAD: Kd=315uM

External links

• PDB: RCSB:6vve, PDBe:6vve, PDBj:6vve
• PDBsum: 6vve
• PubMed: 32229585
• UniProt: Q5ZSB6