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MolNFT v1 · #103816 · protein

Caspase-8 specific unnatural amino acid peptides

4PS0 · Caspase-3: “Caspase-8 specific unnatural amino acid peptides”. X-ray diffraction, 3 pockets (best druggability 0.65). MolNFT v1 #103816 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
4PS0
Type
protein
Length
491 residues
Chains
4
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Caspase-3; (BAL)LQ(HYP)(1U8) peptide
EC
3.4.22.56
UniProt
P42574
Pockets
3 · best druggability 0.65

Structure

x-ray diffraction · 3 distinct chains · 28% helix, 27% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ACaspase-3 (EC 3.4.22.56)protein24428% helix, 26% strandP42574
BCaspase-3 (EC 3.4.22.56)protein23729% helix, 27% strandP42574
C, D(BAL)LQ(HYP)(1U8) peptideprotein50% helix, 60% strand—

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13140.650.8040empty
21130.430.7721empty
3960.380.7514empty

Interfaces

3 interfaces between chains.

  • A–B · 2406 Ų buried · 44 hydrogen bonds · protein-protein
  • A–C · 495 Ų buried · 20 hydrogen bonds · protein-protein
  • B–D · 488 Ų buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 modified (nonstandard, hydroxylation).

Compared structures

  • 4PS0 · Caspase-8 specific unnatural amino acid peptides · the same entry in another collection · chain A against A, TM-score 1.00
  • P42574 · AlphaFold monomer V2.0 prediction for caspase-3 (P42574) · a predicted model of the same protein · chain B against A, TM-score 0.97

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