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Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed with DELTA4- androstene-3,17-dione and NADP

Analyse Crystal structure of human 17BETA-hydroxysteroid dehydrogenase type 5 (AKR1C3)… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
1XF0
Type
protein
Length
316 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Aldo-keto reductase family 1 member C3
EC
1.1.1.62, 1.3.1.20, 1.1.1.188
UniProt
P42330
Ligands
NAP, ASD
Pockets
1 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 17% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AAldo-keto reductase family 1 member C3 (EC 1.1.1.62, 1.3.1.20, 1.1.1.188)protein31641% helix, 17% strandP42330

Ligands and binding sites

  • NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
  • ASD · 4-androstene-3-17-dione · ligand · chains A
  • ACT · Acetate ion · 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
15110.790.8654ACT, NAP, ASD

Compared structures

  • 1XF0 · Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) complexed… · the same entry in another collection · chain A against A, TM-score 1.00
  • P42330 · AlphaFold monomer V2.0 prediction for aldo-keto reductase family 1 member C3 (P42330) · a predicted model of the same protein · chain A against A, TM-score 0.99

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