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A simplified bpti variant with poly lys amino acid tag (C3K) at the C- terminus

Analyse A simplified bpti variant with poly lys amino acid tag (C3K) at the C- terminus in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3WNY
Type: protein
Length: 451 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bovine pancreatic trypsin inhibitor
Ligands: SO4
Pockets: 3 · best druggability 0.67

Structure

x-ray diffraction · 2 distinct chains · 20% helix, 27% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, E, F, H, I	Bovine pancreatic trypsin inhibitor	protein	56	21% helix, 27% strand	—
C, G, B	Bovine pancreatic trypsin inhibitor	protein	57	19% helix, 26% strand	—

Ligands and binding sites

SO4 · Sulfate ion · ion · 2 copies · chains C, F

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	651	0.67	0.76	73	empty
2	468	0.63	0.76	48	empty
3	71	0.39	0.79	17	empty

Interfaces

9 interfaces between chains.

E–I · 314 Å² buried · 2 hydrogen bonds · protein-protein
H–I · 304 Å² buried · 4 hydrogen bonds · protein-protein
A–C · 300 Å² buried · 4 hydrogen bonds · protein-protein
B–F · 294 Å² buried · 4 hydrogen bonds · protein-protein
B–H · 283 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

3WNY · A simplified BPTI variant with poly Lys amino acid tag (C3K) at the C-terminus · the same entry in another collection · chain A against A, TM-score 1.00

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 3WNY · PDBe 3WNY

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