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MolNFT v1 · #104835 · protein

MST3 in complex with imidazolo-oxindole pkr inhibitor C16

4QMO · SERINE/THREONINE-protein kinase 24: “MST3 in complex with imidazolo-oxindole pkr inhibitor C16”. X-ray diffraction, 2 ligands (34L, CL), 1 pocket (best druggability 0.64). MolNFT v1 #104835 on GenesisL1: 3D structure, binding sites…

PDB
4QMO
Type
protein
Length
289 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
SERINE/THREONINE-protein kinase 24
EC
2.7.11.1
UniProt
Q9Y6E0
Ligands
34L, CL
Pockets
1 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 19% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ASERINE/THREONINE-protein kinase 24 (EC 2.7.11.1)protein28940% helix, 19% strandQ9Y6E0

Ligands and binding sites

  • 34L · (8Z)-8-(1H-imidazol-5-ylmethylidene)-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one · ligand · chains A
  • CL · Chloride ion · ion · chains A
  • EDO · 1,2-ethanediol · additive · chains A
  • PG4 · Tetraethylene glycol · additive · chains A
  • DMS · Dimethyl sulfoxide · additive · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12220.640.833034L

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

  • 4QMO · MST3 IN COMPLEX WITH Imidazolo-oxindole PKR inhibitor C16 · the same entry in another collection · chain A against A, TM-score 1.00
  • Q9Y6E0 · AlphaFold monomer V2.0 prediction for SERINE/THREONINE-protein kinase 24 (Q9Y6E0) · a predicted model of the same protein · chain A against A, TM-score 0.94

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