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Structure of CFA/I pili major subunit cfab trimer

Analyse Structure of CFA/I pili major subunit cfab trimer in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4Y2N
Type: protein
Length: 443 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CFA/I fimbrial subunit B
UniProt: E3PPC4
Ligands: MG
Pockets: 4 · best druggability 0.60

Structure

x-ray diffraction · 3 distinct chains · 1% helix, 36% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	CFA/I fimbrial subunit B	protein	149	0% helix, 36% strand	E3PPC4
A	CFA/I fimbrial subunit B	protein	147	0% helix, 35% strand	E3PPC4
C	CFA/I fimbrial subunit B	protein	147	2% helix, 37% strand	E3PPC4

Ligands and binding sites

MG · Magnesium ion · metal · 3 copies · chains B
EDO · 1,2-ethanediol · additive · chains B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	255	0.60	0.79	33	empty
2	282	0.59	0.77	35	empty
3	293	0.58	0.77	39	empty
4	99	0.47	0.81	26	empty

Interfaces

2 interfaces between chains.

B–A · 579 Å² buried · 6 hydrogen bonds · protein-protein
B–C · 40 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

4Y2N · Structure of CFA/I pili major subunit CfaB trimer · the same entry in another collection · chain B against B, TM-score 1.00
E3PPC4 · AlphaFold monomer V2.0 prediction for CFA/I fimbrial subunit B (E3PPC4) · a predicted model of the same protein · chain A against A, TM-score 0.88

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 E3PPC4
Elsewhere: RCSB PDB 4Y2N · PDBe 4Y2N · UniProt E3PPC4

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