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MolNFT v1 · #139985 · protein

Crystal structure of porcine pancreatic trypsin with tripeptide inhibitor, pry, at pH 10

5XWA: “Crystal structure of porcine pancreatic trypsin with tripeptide inhibitor, pry, at pH 10”. X-ray diffraction, 2 ligands (ACE, CA). MolNFT v1 #139985 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
5XWA
Type
protein
Length
224 residues
Chains
3
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Trypsin; Acetylated-pro-arg-tyr inhibitor
EC
3.4.21.4
UniProt
P00761
Ligands
ACE, CA

Structure

x-ray diffraction · 3 distinct chains · 10% helix, 37% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
ATrypsin (EC 3.4.21.4)protein1242% helix, 40% strandP00761
BTrypsin (EC 3.4.21.4)protein9819% helix, 33% strandP00761
CAcetylated-pro-arg-tyr inhibitorprotein20% helix, 0% strand—

Ligands and binding sites

  • ACE · Acetyl group · ligand · chains B, C
  • CA · Calcium ion · metal · chains A

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

Interfaces

3 interfaces between chains.

  • A–B · 2872 Ų buried · 54 hydrogen bonds · protein-protein
  • B–C · 254 Ų buried · 12 hydrogen bonds · protein-protein
  • A–C · 83 Ų buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide, 1 covalent (disulfide, covalent ligand).

Compared structures

  • 5XWA · Crystal Structure of Porcine pancreatic trypsin with tripeptide inhibitor, PRY, at pH 10 · the same entry in another collection · chain A against A, TM-score 1.00

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