MolNFT v1 · #172177 · protein

Crystal structure of human brachyury G177D variant in complex with afatinib

6ZU8 · Brachyury protein: “Crystal structure of human brachyury G177D variant in complex with afatinib”. X-ray diffraction, 2 ligands (0WN, ZN), 1 pocket (best druggability 0.49). MolNFT v1 #172177 on GenesisL1: 3D structure, binding sites…

PDB: 6ZU8
Type: protein
Length: 179 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Brachyury protein
UniProt: O15178
Ligands: 0WN, ZN
Pockets: 1 · best druggability 0.49

Structure

x-ray diffraction · 1 distinct chain · 18% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Brachyury protein	protein	179	18% helix, 37% strand	O15178

Ligands and binding sites

0WN · N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[(3S)-tetrahydrofuran-3-yloxy]quinazolin-6-yl}-4-(dimethylamino)butanamide · ligand · chains A
ZN · Zinc ion · metal · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	174	0.49	0.77	19	empty

Modifications

Observed in the structure: 1 covalent (covalent ligand).

Compared structures

6ZU8 · Crystal structure of human Brachyury G177D variant in complex with Afatinib · 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 O15178
Elsewhere: RCSB PDB 6ZU8 · PDBe 6ZU8 · UniProt O15178

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