MolNFT v1 · #135619 · protein

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

5U4E: “Wild-type transthyretin in complex with 3-[(1E)-2-(2-chloro-4-boronic ACID)ETHENYL]BENZOIC acid”. X-ray diffraction, 1 ligand (XLB), 2 pockets (best druggability 0.33). MolNFT v1 #135619 on GenesisL1: 3D structure, binding sites and…

PDB: 5U4E
Type: protein
Length: 231 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: XLB
Pockets: 2 · best druggability 0.33

Structure

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

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

Ligands and binding sites

XLB · 3-[(E)-2-(4-borono-2-chlorophenyl)ethenyl]benzoic acid · ligand · 2 copies · chains A, B

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

Pockets

2 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	74	0.33	0.75	16	empty
2	56	0.29	0.75	14	empty

Interfaces

1 interface between chains.

A–B · 931 Å² buried · 20 hydrogen bonds · protein-protein

Compared structures

5U4E · Wild-type Transthyretin in complex with 3-[(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 5U4E · PDBe 5U4E · UniProt P02766

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