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MolNFT v1 · #104141 · protein

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

4Q1Q · ADHESIN/INVASIN tiba autotransporter: “Crystal structure of tibc-catalyzed hyper-glycosylated TIBA55-350 fragment”. X-ray diffraction, 1 ligand (289), 1 pocket (best druggability 0.48). MolNFT v1 #104141 on GenesisL1: 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).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BADHESIN/INVASIN tiba autotransporterprotein2740% helix, 51% strandQ9XD84

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.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12920.480.7241289

Interfaces

1 interface between chains.

  • A–B · 52 Ų 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

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