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Crystal structure of tibc-catalyzed hyper-glycosylated TIBA55-350 fragment

Analyse Crystal structure of tibc-catalyzed hyper-glycosylated TIBA55-350 fragment in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4Q1Q
Type: protein
Length: 548 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ADHESIN/INVASIN tiba autotransporter
UniProt: Q9XD84
Ligands: 289
Pockets: 1 · best druggability 0.48

Structure

x-ray diffraction · 1 distinct chain · 0% helix, 51% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	ADHESIN/INVASIN tiba autotransporter	protein	274	0% helix, 51% strand	Q9XD84

Ligands and binding sites

289 · D-glycero-alpha-D-manno-heptopyranose · ligand · 70 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	292	0.48	0.72	41	289

Interfaces

1 interface between chains.

A–B · 52 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 70 covalent, 8 modified (covalent ligand, engineered).

Compared structures

4Q1Q · Crystal structure of TibC-catalyzed hyper-glycosylated TibA55-350 fragment · the same entry in another collection · chain A against A, TM-score 1.00
Q9XD84 · AlphaFold monomer V2.0 prediction for ADHESIN/INVASIN tiba autotransporter (Q9XD84) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 Q9XD84
Elsewhere: RCSB PDB 4Q1Q · PDBe 4Q1Q · UniProt Q9XD84

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