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Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

Analyse Rapid optimisation of fragments and hits to lead compounds from screening of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6TN4
Type: protein
Length: 210 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.274
Source: Homo sapiens
Molecule: Heat shock protein HSP 90-alpha
UniProt: P07900
Ligands: NLZ, CL
Pockets: 1 · best druggability 0.60

Structure

x-ray diffraction · resolution 1.274 · 1 distinct chain · 42% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
AAA	Heat shock protein HSP 90-alpha	protein	210	42% helix, 22% strand	P07900

Ligands and binding sites

NLZ · 2,4-bis(oxidanyl)benzamide · ligand · chains AAA
CL · Chloride ion · ion · chains AAA

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	174	0.60	0.82	25	NLZ

Compared structures

P07900 · AlphaFold monomer V2.0 prediction for heat shock protein HSP 90-alpha (P07900) · a predicted model of the same protein · chain AAA against A, TM-score 0.82

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 6TN4 · PDBe 6TN4 · UniProt P07900

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