Structure of PDB 8yja Chain A Binding Site BS01

Receptor Information

>8yja Chain A (length=168) Species: 914127 (Vibrio vulnificus MO6-24/O)

ILHNQNVNDWERVVVTPTAESRFDGQIIVQMENDDVVAKAAANLAGKHPE
SSVVVQIDSDGNYRVVYGDPSKLDGKLRWQLVGHGRDDSESNNTRLSGYS
ADELAVKLAKFQQSFNQAENINNKPDHISIVGCSLVSDDKQKGFGHQFIN
AMDANGLRVDVSVRSSEL

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: 8yja Chain A Residue 3802

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yja Structural basis of the activation of MARTX cysteine protease from Vibrio vunificus
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): S3615 R3616 R3672 H3721 S3723 S3756 R3758
• Binding residue (residue number reindexed from 1): S21 R22 R78 H127 S129 S162 R164
• Annotation score: 1

External links

• PDB: RCSB:8yja, PDBe:8yja, PDBj:8yja
• PDBsum: 8yja
• PubMed: 39093838
• UniProt: A0A2S3R7M0|MARTX_VIBVL Multifunctional-autoprocessing repeats-in-toxin (Gene Name=CRN52_02910)