Ligand · 1AQ
1AQ · (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide
1AQ, (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide (C31 H45 F2 N5 O5, 605.7 g/mol), in the MolNFT structures on…
- Component
- 1AQ
- Formula
- C31 H45 F2 N5 O5
- Class
- ligand
- Structures
- 4
- PDB entries
- 2
Binding sites
1AQ in 4 structures; the first of them:
- 4HY0 · Crystal structure of XIAP BIR3 with T3256336 · 1AQ A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 11 more
- 4HY5 · Crystal structure of cIAP1 BIR3 bound to T3256336 · 1AQ A402 · binds ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309, TRP310 and 5 more
- 4HY0 · Crystal structure of xiap BIR3 with T3256336 · 1AQ A403 · binds LEU292, LYS297, VAL298, LYS299, GLY306, LEU307, THR308, ASP309 and 11 more
- 4HY5 · Crystal structure of CIAP1 BIR3 bound to T3256336 · 1AQ A402 · binds ASP297, VAL298, LYS299, GLY306, LEU307, ARG308, CYS309, TRP310 and 5 more
Residues it binds most
LEU 20, LYS 20, TRP 20, GLU 20, THR 16, ASP 20, GLY 20, VAL 20, GLN 16, TYR 16 (residue and the binding sites it lines).
Found with
- ZN · Zinc ion
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