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17BETA-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal 2,6-pyridinketone inhibitor

Analyse 17BETA-hydroxysteroid dehydrogenase 14 variant T205 in complex with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5O6O
Type
protein
Length
256 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
17-beta-hydroxysteroid dehydrogenase 14
EC
1.1.1.-
UniProt
Q9BPX1
Ligands
NAD, 9MB, BGC, NA
Pockets
1 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A17-beta-hydroxysteroid dehydrogenase 14 (EC 1.1.1.-)protein25650% helix, 15% strandQ9BPX1

Ligands and binding sites

  • NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
  • 9MB · 2-fluoranyl-3-[6-(4-fluoranyl-3-oxidanyl-phenoxy)pyridin-2-yl]phenol · ligand · chains A
  • BGC · beta-D-glucopyranose · sugar · chains A
  • NA · Sodium ion · metal · 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
16770.760.8267NAD, 9MB

Compared structures

  • 5O6O · 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal… · the same entry in another collection · chain A against A, TM-score 1.00
  • Q9BPX1 · AlphaFold monomer V2.0 prediction for 17-beta-hydroxysteroid dehydrogenase 14 (Q9BPX1) · a predicted model of the same protein · chain A against A, TM-score 0.99

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