Structure of PDB 6c0b Chain A Binding Site BS01

Receptor Information

>6c0b Chain A (length=506) Species: 1496 (Clostridioides difficile)

STNIRINLDSNTRSFIVPIKLSYSFYGSGGTYALSLSQYNMGINIELSES
DVWIIDVDNVVRDVTIESDKIKKGDLIEGILSTLSIEENKIILNSHEINF
SGEVNGSNGFVSLTFSILEGINAIIEVDLLSKSYKLLISGELKILMLNSN
HIQQKIDYIGFNSELQKNIPYSFVDSEGKENGFINGSTKEGLFVSELPDV
VLISKVYMDDSKPSFGYYSNNLKDVKVITKDNVNILTGYYLKDDIKISLS
LTLQDEKTIKLNSVHLDESGVAEILKFMNRKGSTNTSDSLMSFLESMNIK
SIFVNFLQSNIKFILDANFIISGTTSIGQFEFICDENNNIQPYFIKFNTL
ETNYTLYVGNRQNMIVEPNYDSSTVINFSQKYLYGIDSCVNKVVISPNIY
TDEINITPVYETNNTYPEVIVLDANYINEKINVNINDLSIRYVWSNDGND
FILMSTSEENKVSQVKIRFVNVFKDKTLANKLSFNFSDKQDVPVSEIILS
FTPSYY

Ligand information

• Ligand ID: PAM
• InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
• InChIKey: SECPZKHBENQXJG-FPLPWBNLSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CCCCCC\C=C/CCCCCCCC(=O)O
  ACDLabs 10.04: O=C(O)CCCCCCC\C=C/CCCCCC
  CACTVS 3.341: CCCCCCC=CCCCCCCCC(O)=O
  OpenEye OEToolkits 1.5.0: CCCCCCC=CCCCCCCCC(=O)O
  CACTVS 3.341: CCCCCC\C=C/CCCCCCCC(O)=O
• Formula: C16 H30 O2
• Name: PALMITOLEIC ACID
• ChEMBL: CHEMBL453509
• DrugBank: DB04257
• ZINC: ZINC000008221009
• PDB chain: 6c0b Chain B Residue 202

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6c0b Structural basis for recognition of frizzled proteins byClostridium difficiletoxin B.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): L1433 M1437 F1597
• Binding residue (residue number reindexed from 1): L142 M146 F306
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.4.1.-
  3.4.22.-

External links

• PDB: RCSB:6c0b, PDBe:6c0b, PDBj:6c0b
• PDBsum: 6c0b
• PubMed: 29748286
• UniProt: P18177|TCDB_CLODI Toxin B (Gene Name=tcdB)