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MolNFT v1 · #109788 · protein

Horse liver alcohol dehydrogenase-NADH complex

4XD2 · Alcohol dehydrogenase E chain: “Horse liver alcohol dehydrogenase-NADH complex”. X-ray diffraction, 2 ligands (NAI, ZN), 3 pockets (best druggability 0.76). MolNFT v1 #109788 on GenesisL1: 3D structure, binding sites and pockets in…

PDB
4XD2
Type
protein
Length
748 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Alcohol dehydrogenase E chain
EC
1.1.1.1
UniProt
P00327
Ligands
NAI, ZN
Pockets
3 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BAlcohol dehydrogenase E chain (EC 1.1.1.1)protein37430% helix, 25% strandP00327

Ligands and binding sites

  • NAI · 1,4-dihydronicotinamide adenine dinucleotide · ligand · 2 copies · chains A, B
  • ZN · Zinc ion · metal · 4 copies · chains A, B
  • MRD · (4R)-2-methylpentane-2,4-diol · additive · 3 copies · chains A, B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15930.760.8276NAI
26640.760.8180NAI
34200.670.8050empty

Interfaces

1 interface between chains.

  • A–B · 1720 Ų buried · 31 hydrogen bonds · protein-protein

Compared structures

  • 4XD2 · Horse liver alcohol dehydrogenase-NADH complex · the same entry in another collection · chain A against A, TM-score 1.00
  • P00327 · AlphaFold monomer V2.0 prediction for alcohol dehydrogenase E chain (P00327) · a predicted model of the same protein · chain B against A, TM-score 1.00

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