MolNFT v1 · #151886 · protein

Crystal structure of fascin in complex with compound 3

6I11: “Crystal structure of fascin in complex with compound 3”. X-ray diffraction, 1 ligand (H0H), 4 pockets (best druggability 0.65). MolNFT v1 #151886 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6I11
Type: protein
Length: 484 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fascin
UniProt: Q16658
Ligands: H0H
Pockets: 4 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 6% helix, 46% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fascin	protein	484	6% helix, 46% strand	Q16658

Ligands and binding sites

H0H · ~{N}-(1-methylpyrazol-4-yl)-1-oxidanylidene-2-(phenylmethyl)isoquinoline-4-carboxamide · ligand · chains A
ACT · Acetate ion · additive · chains A

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

Pockets

4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	225	0.65	0.83	35	ACT, H0H
2	208	0.52	0.77	35	empty
3	54	0.40	0.81	15	empty
4	101	0.37	0.75	22	empty

Compared structures

6I11 · Crystal structure of fascin in complex with compound 3 · the same entry in another collection · chain A against A, TM-score 1.00
Q16658 · AlphaFold monomer V2.0 prediction for fascin (Q16658) · a predicted model of the same protein · chain A against A, TM-score 0.91

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 Q16658
Elsewhere: RCSB PDB 6I11 · PDBe 6I11 · UniProt Q16658

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