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Ligand · 3IN

3IN · N-[2(S)-cyclopentyl-1(R)-hydroxy-3(r)methyl]-5-[(2(S)-tertiary-butylamino-carbonyl)-4-(N1-(2)-(N-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethyl-pentanamide

3IN, N-[2(S)-cyclopentyl-1(R)-hydroxy-3(r)methyl]-5-[(2(S)-tertiary-butylamino-carbonyl)-4-(N1-(2)-(N-methylpiperazinyl)-3-chloro-pyrazinyl-5-carbonyl)-piperazino]-4(S)-hydroxy-2(R)-phenylmethyl-pentanamide (C37 H55 Cl N8 O5, 727.3 g/mol)…

Component
3IN
Formula
C37 H55 Cl N8 O5
Class
ligand
Structures
6
PDB entries
3

Binding sites

3IN in 6 structures; the first of them:

  • 1C6X · Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors… · 3IN B622 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 21 more
  • 2BPY · HIV-1 protease-inhibitor complex · 3IN B902 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 23 more
  • 2BPZ · HIV-1 protease-inhibitor complex · 3IN B902 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 23 more
  • 1C6X · Alternate binding site for the P1-P3 group of a class of potent HIV-1 protease inhibitors… · 3IN B622 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 21 more
  • 2BPY · HIV-1 protease-inhibitor complex · 3IN B902 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 23 more
  • 2BPZ · HIV-1 protease-inhibitor complex · 3IN B902 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 23 more

Residues it binds most

ASP 6, GLY 6, ILE 6, VAL 6, ALA 6, ARG 6, PRO 6, LEU 6, PHE 6, THR 2 (residue and the binding sites it lines).

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