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Ligand · 4I5

4I5 · (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide

4I5, (6S)-2-chloro-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-6-carboxamide (C14 H15 Cl N2 O, 262.7 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the…

Component
4I5
Formula
C14 H15 Cl N2 O
Class
ligand
Structures
4
PDB entries
2

Binding sites

4I5 in 4 structures; the first of them:

  • 4I5I · Crystal structure of the SIRT1 catalytic domain bound to NAD and an EX527 analog · 4I5 A601 · binds ALA262, SER265, ILE270, PRO271, PHE273, ILE279, PHE297, ILE316 and 8 more
  • 5D7Q · Crystal structure of human Sirt2 in complex with ADPR and CHIC35 · 4I5 A403 · binds ALA85, SER88, ILE93, PRO94, PHE96, LEU103, PHE119, GLN167 and 7 more
  • 4I5I · Crystal structure of the SIRT1 catalytic domain bound to NAD and an EX527 analog · 4I5 A601 · binds ALA262, SER265, ILE270, PRO271, PHE273, ILE279, PHE297, ILE316 and 8 more
  • 5D7Q · Crystal structure of human SIRT2 in complex with adpr and CHIC35 · 4I5 A403 · binds ALA85, SER88, ILE93, PRO94, PHE96, LEU103, PHE119, GLN167 and 7 more

Residues it binds most

ILE 12, PHE 12, ALA 12, ASP 12, PRO 12, LEU 6, ASN 8, GLN 8, HIS 8, SER 8 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • AR6 · [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
  • NAD · Nicotinamide-adenine-dinucleotide

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