MolNFT v1 · #123402 · protein

Crystal structure of human transthyretin in complex with 2,2',4,4'- tetrahydroxybenzophenone (BP2)

5JIQ: “Crystal structure of human transthyretin in complex with 2,2',4,4'- tetrahydroxybenzophenone (BP2)”. X-ray diffraction, 2 ligands (27M, NA), 3 pockets (best druggability 0.33). MolNFT v1 #123402 on GenesisL1: 3D structure, binding…

PDB: 5JIQ
Type: protein
Length: 232 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: 27M, NA
Pockets: 3 · best druggability 0.33

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 53% strand (DSSP).

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

Ligands and binding sites

27M · bis(2,4-dihydroxyphenyl)methanone · ligand · 2 copies · chains A, B
NA · Sodium ion · metal · chains A
GOL · Glycerol · additive · 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	0.33	0.76	14	empty
2	67	0.30	0.75	16	empty
3	58	0.27	0.73	20	empty

Interfaces

1 interface between chains.

A–B · 936 Å² buried · 20 hydrogen bonds · protein-protein

Compared structures

5JIQ · Crystal Structure of Human Transthyretin in Complex with 2,2',4,4'-tetrahydroxybenzophe… · 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 5JIQ · PDBe 5JIQ · UniProt P02766

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