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Dynamic Undocking and the Quasi-Bound State as tools for Drug Design

Analyse Dynamic Undocking and the Quasi-Bound State as tools for Drug Design in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5FNF
Type: protein
Length: 208 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.1
Source: HOMO SAPIENS
Molecule: Heat shock protein, HSP90-alpha
UniProt: P07900
Ligands: TQL, SO4
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · resolution 2.1 · 1 distinct chain · 47% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein, HSP90-alpha	protein	208	47% helix, 23% strand	P07900

Ligands and binding sites

TQL · 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol · ligand · chains A
SO4 · Sulfate ion · ion · 2 copies · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	321	0.70	0.83	35	SO4, TQL

Compared structures

5FNF · Dynamic undocking and the quasi-bound state as tools for drug design · 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 P07900
Elsewhere: RCSB PDB 5FNF · PDBe 5FNF · UniProt P07900

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