GL1X · GenesisL1 explorer

Ligand · 30Q

30Q · S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name)

30Q, S-[2-(propanoylamino)ethyl] (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]propanethioate (non-preferred name) (C27 H39 N O3 S, 457.7 g/mol), in the…

Component
30Q
Formula
C27 H39 N O3 S
Class
ligand
Structures
4
PDB entries
2

Binding sites

30Q in 4 structures; the first of them:

  • 4QDD · Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in… · 30Q A403 · binds ASN181, VAL182, PHE188, HIS192, SER194, GLN210, MET212, LEU233 and 12 more
  • 4QDF · Crystal structure of apo KshA5 and KshA1 in complex with 1,4-30Q-CoA from R. rhodochrous · 30Q B403 · binds ASN175, ILE176, PHE182, HIS186, SER188, GLN204, SER229, ALA231 and 11 more
  • 4QDD · Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KSHA5) from R. rhodochrous in… · 30Q A403 · binds ASN181, VAL182, PHE188, HIS192, SER194, GLN210, MET212, LEU233 and 12 more
  • 4QDF · Crystal structure of apo KSHA5 and KSHA1 in complex with 1,4-30Q-CoA from R. rhodochrous · 30Q B403 · binds ASN175, ILE176, PHE182, HIS186, SER188, GLN204, SER229, ALA231 and 11 more

Residues it binds most

PHE 4, LEU 4, ASN 4, GLN 4, SER 4, ASP 4, MET 4, ALA 4, GLY 4, HIS 4 (residue and the binding sites it lines).

Found with

  • FES · Fe2/s2 (inorganic) cluster
  • FE2 · Fe (II) ion
  • PO4 · Phosphate ion
  • GOL · Glycerol
  • PG4 · Tetraethylene glycol

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