Structure of PDB 3ki4 Chain A Binding Site BS01

Receptor Information

>3ki4 Chain A (length=199) Species: 666 (Vibrio cholerae)

HMAVITPQGVTNWTYQELEATHQALTREGYVFVGYHGTNHVAAQTIVNRI
APVTENEEKWGGLYVATHAEVAHGYARIKEGTGEYGLPTRAERDARGVML
RVYIPRASLERFYRTNTPLENAEEHITQVIGHSLPLRNEAFTGPESAGGE
DETVIGWDMAIHAVAIPSTIPGNAYEELAIDEEAVAKEQSISTKPPYKE

Ligand information

• Ligand ID: G9P
• InChI: InChI=1S/C15H11NO5S/c17-15-9-2-1-3-13-14(9)11(7-16-15)10-6-8(22(18,19)20)4-5-12(10)21-13/h1-6,11H,7H2,(H,16,17)(H,18,19,20)/t11-/m1/s1
• InChIKey: XIIAPOBAFRAUGJ-LLVKDONJSA-N
• SMILES:
  OpenEye OEToolkits 1.7.0: c1cc2c3c(c1)Oc4ccc(cc4C3CNC2=O)S(=O)(=O)O
  CACTVS 3.352: O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34
  CACTVS 3.352: O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[CH](c2c1)c34
  OpenEye OEToolkits 1.7.0: c1cc2c3c(c1)Oc4ccc(cc4[C@H]3CNC2=O)S(=O)(=O)O
• Formula: C15 H11 N O5 S
• Name: (11bR)-3-oxo-1,2,3,11b-tetrahydrochromeno[4,3,2-de]isoquinoline-10-sulfonic acid;
  1,11b-Dihydro-[1]benzopyrano[4,3,2-de]isoquinolin-3(2H)-one-10-sulphonic acid
• ZINC: ZINC000058638488
• PDB chain: 3ki4 Chain A Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3ki4 Structure function analysis of soluble inhibitors of cholix toxin from Vibrio cholerae
• Resolution: 1.65 Å
• Binding residue (original residue number in PDB): H460 G461 Y493 V494 A501 Y504 E581
• Binding residue (residue number reindexed from 1): H36 G37 Y64 V65 A72 Y75 E152
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E581
• Catalytic site (residue number reindexed from 1): E152
• Enzyme Commision number: 2.4.2.36: NAD(+)--diphthamide ADP-ribosyltransferase.

Gene Ontology

Molecular Function

• GO:0047286 NAD+-diphthamide ADP-ribosyltransferase activity

External links

• PDB: RCSB:3ki4, PDBe:3ki4, PDBj:3ki4
• PDBsum: 3ki4
• UniProt: Q5EK40|CHXA_VIBCL Cholix toxin (Gene Name=chxA)