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Interaction of the peptide CF3-leu-ala-nh-C6H4-CF3(TFLA) with porcine pancreatic elastase. X-ray studies at 1.8 ångströms

Analyse Interaction of the peptide CF3-leu-ala-nh-C6H4-CF3(TFLA) with porcine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7EST
Type
protein
Length
240 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Elastase
EC
3.4.21.36
UniProt
P00772
Ligands
0Z2, CA, SO4
Pockets
1 · best druggability 0.33

Structure

x-ray diffraction · 1 distinct chain · 11% helix, 40% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
EElastase (EC 3.4.21.36)protein24011% helix, 40% strandP00772

Ligands and binding sites

  • 0Z2 · N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide · ligand · chains E
  • CA · Calcium ion · metal · chains E
  • SO4 · Sulfate ion · ion · chains E
  • DMF · Dimethylformamide · additive · 5 copies · chains E

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1590.330.77190Z2

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

  • 7EST · Interaction of the peptide CF3-LEU-ALA-NH-C6H4-CF3(TFLA) with porcine pancreatic… · the same entry in another collection · chain E against E, TM-score 1.00
  • P00772 · AlphaFold monomer V2.0 prediction for chymotrypsin-like elastase family member 1 (P00772) · a predicted model of the same protein · chain E against A, TM-score 1.00

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