GL1X · GenesisL1 explorer

MolNFT v1 · #77226 · protein

AKR1C3 complex with zomepirac

3R8H · Aldo-keto reductase family 1 member C3: “AKR1C3 complex with zomepirac”. X-ray diffraction, 2 ligands (NAP, ZOM), 3 pockets (best druggability 0.78). MolNFT v1 #77226 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
3R8H
Type
protein
Length
303 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.-.-.-, 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20
UniProt
P42330
Ligands
NAP, ZOM
Pockets
3 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AAldo-keto reductase family 1 member C3 (EC 1.-.-.-, 1.1.1.213, 1.1.1.112, 1.1.1.188, 1.1.1.63, 1.1.1.64, 1.3.1.20)protein30344% helix, 17% strandP42330

Ligands and binding sites

  • NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
  • ZOM · [5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid · ligand · chains A
  • EDO · 1,2-ethanediol · additive · 2 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14980.780.8548NAP, ZOM, EDO
2830.330.7415empty
3590.280.7319empty

Compared structures

  • 3R8H · AKR1C3 complex with zomepirac · 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 1.00

Analyse

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