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Ligand · 031

031 · (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate

031, (3aS,5R,6aR)-hexahydro-2H-cyclopenta[b]furan-5-yl [(1S,2R)-1-benzyl-2-hydroxy-3-([(4-methoxyphenyl)sulfonyl]{[(2R)-5-oxopyrrolidin-2-yl]methyl}amino)propyl]carbamate (C30 H39 N3 O8 S, 601.7 g/mol), in the MolNFT structures on…

Component
031
Formula
C30 H39 N3 O8 S
Class
ligand
Structures
12
PDB entries
6

Binding sites

031 in 12 structures; the first of them:

  • 3H5B · Crystal structure of wild type HIV-1 protease with novel P1'-ligand GRL-02031 · 031 B404 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 21 more
  • 3VF5 · Crystal Structure of HIV-1 Protease Mutant I47V with novel P1'-Ligands GRL-02031 · 031 B201 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 22 more
  • 3VF7 · Crystal Structure of HIV-1 Protease Mutant L76V with novel P1'-Ligands GRL-02031 · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 21 more
  • 3VFA · Crystal Structure of HIV-1 Protease Mutant V82A with novel P1'-Ligands GRL-02031 · 031 A201 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 21 more
  • 3VFB · Crystal Structure of HIV-1 Protease Mutant N88D with novel P1'-Ligands GRL-02031 · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 22 more
  • 4J55 · Crystal Structure of Multidrug Resistant HIV-1 Protease Clinical isolate PR20 with the… · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASN30, ILE32, VAL47 and 18 more
  • 3H5B · Crystal structure of wild type HIV-1 protease with novel P1'-ligand grl-02031 · 031 B404 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 21 more
  • 3VF5 · Crystal structure of HIV-1 protease mutant I47V with novel P1'-ligands grl-02031 · 031 B201 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 22 more
  • 3VF7 · Crystal structure of HIV-1 protease mutant L76V with novel P1'-ligands grl-02031 · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 21 more
  • 3VFA · Crystal structure of HIV-1 protease mutant V82A with novel P1'-ligands grl-02031 · 031 A201 · binds ARG8, LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32 and 21 more
  • 3VFB · Crystal structure of HIV-1 protease mutant N88D with novel P1'-ligands grl-02031 · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASP30, VAL32, ILE47 and 22 more
  • 4J55 · Crystal structure of multidrug resistant HIV-1 protease clinical isolate PR20 with the… · 031 A201 · binds LEU23, ASP25, GLY27, ALA28, ASP29, ASN30, ILE32, VAL47 and 18 more

Residues it binds most

GLY 12, ASP 12, ILE 12, VAL 14, ALA 12, LEU 12, PRO 14, ARG 12, ASN 2, LYS 2 (residue and the binding sites it lines).

Found with

  • NA · Sodium ion
  • CL · Chloride ion
  • GOL · Glycerol
  • ACT · Acetate ion

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