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Wild-type transthyretin in complex with 5-[(1E)-2-(2-chloro-4-boronic ACID)ETHENYL]-1,3-benzenediol

Analyse Wild-type transthyretin in complex with 5-[(1E)-2-(2-chloro-4-boronic… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5U4A
Type: protein
Length: 232 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: 7VG
Pockets: 3 · best druggability 0.32

Structure

x-ray diffraction · 1 distinct chain · 5% helix, 53% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Transthyretin	protein	116	5% helix, 53% strand	P02766

Ligands and binding sites

7VG · {3-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl}boronic acid · ligand · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	66	0.32	0.76	16	empty
2	56	0.31	0.76	13	empty
3	57	0.25	0.71	15	empty

Interfaces

1 interface between chains.

A–B · 937 Å² buried · 18 hydrogen bonds · protein-protein

Compared structures

5U4A · Wild-type Transthyretin in complex with 5-[(1E)-2-(2-Chloro-4-boronic… · 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
Every structure of UniProt P02766
Elsewhere: RCSB PDB 5U4A · PDBe 5U4A · UniProt P02766

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