MolNFT v1 · #162351 · protein

Crystal structure of transthyretin in complex with CHF4795, a flurbiprofen analogue

6R68: “Crystal structure of transthyretin in complex with CHF4795, a flurbiprofen analogue”. X-ray diffraction, 1 ligand (JTK), 3 pockets (best druggability 0.31). MolNFT v1 #162351 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 6R68
Type: protein
Length: 231 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: JTK
Pockets: 3 · best druggability 0.31

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	6% helix, 53% strand	P02766

Ligands and binding sites

JTK · (2~{R})-2-[4-[3,5-bis(chloranyl)phenyl]-3-fluoranyl-phenyl]propanoic 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	72	0.31	0.74	17	empty
2	53	0.30	0.76	14	empty
3	54	0.25	0.73	13	empty

Interfaces

1 interface between chains.

A–B · 924 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

6R68 · Crystal structure of transthyretin in complex with CHF4795, a flurbiprofen analogue · 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 6R68 · PDBe 6R68 · UniProt P02766

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