MolNFT v1 · #151891 · protein

Crystal structure of fascin in complex with compound 15

6I16: “Crystal structure of fascin in complex with compound 15”. X-ray diffraction, 1 ligand (H0B), 4 pockets (best druggability 0.69). MolNFT v1 #151891 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6I16
Type: protein
Length: 484 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fascin
UniProt: Q16658
Ligands: H0B
Pockets: 4 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 7% helix, 47% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Fascin	protein	484	7% helix, 47% strand	Q16658

Ligands and binding sites

H0B · 6-[(3,4-dichlorophenyl)methyl]-~{N}-(1-methylpyrazol-4-yl)-5-oxidanylidene-1,6-naphthyridine-8-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	274	0.69	0.84	42	ACT, H0B
2	199	0.53	0.78	36	empty
3	53	0.39	0.81	16	empty
4	110	0.36	0.74	23	empty

Compared structures

6I16 · Crystal structure of fascin in complex with compound 15 · 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 6I16 · PDBe 6I16 · UniProt Q16658

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