Structure of PDB 9bja Chain A Binding Site BS01

Receptor Information

>9bja Chain A (length=248) Species: 1151306 (Clostridioides difficile 342) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NLDFSQNIVVDKEYLLEKISSLARSSERGYIHYIVQLQGDKISYEAACNL
FAKTPYDSVLFQKNIEDSEIAYYYNPGDGEIQEIDKYKIPSIISDRPKIK
LTFIGHGKDEFNTDIFAGFDVDSLSTEIEAAIDLAKEDISPKSIEINLLG
CNMFSYSINVEETYPGKLLLKVKDKISELMPSISQDSIIVSANQYEVRIN
SEGRRELLDHSGEWINKEESIIKDISSKEYISFNPKENKITVKSKNLP

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

Software	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

PDB chain

9bja Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9bja Structure-activity relationship of inositol thiophosphate analogs as allosteric activators of Clostridioides difficile Toxin B
Resolution	2.1 Å
Binding residue (original residue number in PDB)	R32 Y34 K57 K104 R208 R209 K221 K232 K249
Binding residue (residue number reindexed from 1)	R28 Y30 K53 K100 R204 R205 K217 K228 K245
Annotation score	1

External links

PDB	RCSB:9bja, PDBe:9bja, PDBj:9bja
PDBsum	9bja
PubMed
UniProt	P18177\|TCDB_CLODI Toxin B (Gene Name=tcdB)

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