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Ligand · A1AIT

A1AIT · (7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one

A1AIT, (7P)-7-[(4S)-4-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-5-(2,2-difluoropropyl)-6-oxo-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl]-1,3-benzoxazol-2(3H)-one (C29 H18 F8 N4 O4, 638.5 g/mol), in the MolNFT structures on GenesisL1…

Component
A1AIT
Formula
C29 H18 F8 N4 O4
Class
ligand
Structures
1
PDB entries
1

Binding sites

A1AIT in 1 structure; the first of them:

  • 9B4G · Structure of inhibitor-bound human PSS1 · A1AIT A507 · binds TRP70, ILE73, ILE77, LEU110, TYR111, PHE114, LEU115, LEU118 and 11 more

Residues it binds most

LEU 2, ILE 2, PHE 2, ARG 2, ASP 2, GLN 2, HIS 2, MET 2, SER 2, TRP 2 (residue and the binding sites it lines).

Found with

  • 6OU · [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
  • A1AIS · (2R)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
  • LBN · 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine
  • P5S · O-[(R)-{[(2R)-2,3-bis(octadecanoyloxy) propyl]oxy}(hydroxy)phosphoryl]-L-serine
  • CA · Calcium ion

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