MolNFT v1 · #67519 · protein

Transthyretin in complex with (E)-2,6-dibromo-4-(2,6- DICHLOROSTYRYL)PHENOL

3IMR: “Transthyretin in complex with (E)-2,6-dibromo-4-(2,6- DICHLOROSTYRYL)PHENOL”. X-ray diffraction, 1 ligand (IW1), 2 pockets (best druggability 0.35). MolNFT v1 #67519 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3IMR
Type: protein
Length: 229 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: IW1
Pockets: 2 · best druggability 0.35

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Transthyretin	protein	115	6% helix, 53% strand	P02766
B	Transthyretin	protein	114	6% helix, 54% strand	P02766

Ligands and binding sites

IW1 · 2,6-dibromo-4-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenol · 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	67	0.35	0.77	15	empty
2	62	0.32	0.76	16	empty

Interfaces

1 interface between chains.

A–B · 905 Å² buried · 19 hydrogen bonds · protein-protein

Compared structures

3IMR · Transthyretin in complex with (E)-2,6-dibromo-4-(2,6-dichlorostyryl)phenol · 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 3IMR · PDBe 3IMR · UniProt P02766

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