MolNFT v1 · #140013 · protein

A bpti-[5,55] variant with C14GA38I mutations

5XX5 · Pancreatic trypsin inhibitor: “A bpti-[5,55] variant with C14GA38I mutations”. X-ray diffraction, 1 ligand (SO4), 2 pockets (best druggability 0.46). MolNFT v1 #140013 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5XX5
Type: protein
Length: 116 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Pancreatic trypsin inhibitor
UniProt: P00974
Ligands: SO4
Pockets: 2 · best druggability 0.46

Structure

x-ray diffraction · 1 distinct chain · 21% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Pancreatic trypsin inhibitor	protein	58	21% helix, 26% strand	P00974

Ligands and binding sites

SO4 · Sulfate ion · ion · 3 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	140	0.46	0.77	23	SO4
2	53	0.26	0.73	13	empty

Interfaces

1 interface between chains.

A–B · 230 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

5XX5 · A BPTI-[5,55] variant with C14GA38I mutations · the same entry in another collection · chain A against A, TM-score 1.00
P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain B against A, TM-score 0.98

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P00974
Elsewhere: RCSB PDB 5XX5 · PDBe 5XX5 · UniProt P00974

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