Ligand · NI6

NI6 · tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate

NI6, tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-4-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate (C31 H39 N3 O3 S, 533.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component: NI6
Formula: C31 H39 N3 O3 S
Class: ligand
Structures: 2
PDB entries: 1

Binding sites

NI6 in 2 structures; the first of them:

7UFA · CYP3A4 bound to an inhibitor · NI6 A602 · binds ARG105, PHE108, MET114, SER119, PHE213, PHE215, PHE241, ILE300 and 7 more
7UFA · CYP3A4 bound to an inhibitor · NI6 A602 · binds ARG105, PHE108, SER119, PHE213, PHE215, PHE241, ILE300, PHE304 and 2 more

Residues it binds most

PHE 2, ILE 2, ALA 2, ARG 2, SER 2, THR 2, CYS 1, LEU 1, MET 1 (residue and the binding sites it lines).

Found with

HEM · Protoporphyrin IX containing Fe

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