MolNFT v1 · #135613 · protein

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

5U48: “Wild-type transthyretin in complex with 5-[(1E)-2-(4-boronic acid) ethenyl]-1,3-benzenediol”. X-ray diffraction, 1 ligand (S4B), 1 pocket (best druggability 0.32). MolNFT v1 #135613 on GenesisL1: 3D structure, binding sites and…

PDB: 5U48
Type: protein
Length: 231 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: S4B
Pockets: 1 · best druggability 0.32

Structure

x-ray diffraction · 2 distinct chains · 6% helix, 53% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transthyretin	protein	116	6% helix, 53% strand	P02766
B	Transthyretin	protein	115	5% helix, 53% strand	P02766

Ligands and binding sites

S4B · {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

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	75	0.32	0.75	16	empty

Interfaces

1 interface between chains.

A–B · 920 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

5U48 · Wild-type Transthyretin in complex with 5-[(1E)-2-(4-Boronic acid)ethenyl]-1,3-benzenediol · 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 5U48 · PDBe 5U48 · UniProt P02766

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