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MolNFT v1 · #104836 · protein

MST3 in complex with CDK1/2 inhibitor III, 5-amino-3-{[4- (AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-difluorophenyl)-1H-1,2,4- triazole-1-carbothioamide

4QMP · SERINE/THREONINE-protein kinase 24: “MST3 in complex with CDK1/2 inhibitor III, 5-amino-3-{[4…”. X-ray diffraction, 1 ligand (DKI), 1 pocket (best druggability 0.64). MolNFT v1 #104836 on GenesisL1: 3D structure, binding sites and…

PDB
4QMP
Type
protein
Length
290 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
DKI
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)protein29040% helix, 19% strandQ9Y6E0

Ligands and binding sites

  • DKI · 5-amino-3-{[4-(aminosulfonyl)phenyl]amino}-N-(2,6-difluorophenyl)-1H-1,2,4-triazole-1-carbothioamide · ligand · chains A
  • EDO · 1,2-ethanediol · 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
12260.640.8331DKI

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

  • 4QMP · MST3 in complex with CDK1/2 inhibitor III, 5-amino-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2… · 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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