MolNFT v1 · #60115 · protein

Crystal structure of a simplified bpti containing 20 alanines

3CI7 · Bovine pancreatic trypsin inhibitor: “Crystal structure of a simplified bpti containing 20 alanines”. X-ray diffraction, 1 ligand (SO4), 1 pocket (best druggability 0.71). MolNFT v1 #60115 on GenesisL1: 3D structure, binding sites…

PDB: 3CI7
Type: protein
Length: 229 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Bovine pancreatic trypsin inhibitor
Ligands: SO4
Pockets: 1 · best druggability 0.71

Structure

x-ray diffraction · 3 distinct chains · 20% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Bovine pancreatic trypsin inhibitor	protein	58	21% helix, 26% strand	—
B	Bovine pancreatic trypsin inhibitor	protein	56	21% helix, 27% strand	—
D	Bovine pancreatic trypsin inhibitor	protein	57	19% helix, 26% strand	—

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B, D

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	300	0.71	0.84	52	SO4

Interfaces

6 interfaces between chains.

C–D · 373 Å² buried · 5 hydrogen bonds · protein-protein
A–B · 347 Å² buried · 5 hydrogen bonds · protein-protein
A–C · 254 Å² buried · 1 hydrogen bond · protein-protein
A–D · 229 Å² buried · 0 hydrogen bonds · protein-protein
B–D · 223 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

3CI7 · Crystal structure of a simplified BPTI containing 20 alanines · 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 3CI7 · PDBe 3CI7

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