MolNFT v1 · #177718 · protein

Crystal structure of V30M-ttr in complex with dasatinib

7ERK · Transthyretin: “Crystal structure of V30M-ttr in complex with dasatinib”. X-ray diffraction, 1 ligand (1N1), 2 pockets (best druggability 0.34). MolNFT v1 #177718 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7ERK
Type: protein
Length: 230 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Transthyretin
UniProt: P02766
Ligands: 1N1
Pockets: 2 · best druggability 0.34

Structure

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

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

Ligands and binding sites

1N1 · N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide · 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	79	0.34	0.75	17	empty
2	62	0.29	0.74	14	empty

Interfaces

1 interface between chains.

A–B · 938 Å² buried · 23 hydrogen bonds · protein-protein

Compared structures

7ERK · Crystal structure of V30M-TTR in complex with dasatinib · 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 7ERK · PDBe 7ERK · UniProt P02766

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