MolNFT v1 · #147599 · protein

Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation

6EI5 · Heat shock protein HSP 90-alpha: “Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation”. X-ray diffraction, 1 ligand (B5Q), 1 pocket (best druggability 0.68). MolNFT v1 #147599 on…

PDB: 6EI5
Type: protein
Length: 209 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein HSP 90-alpha
UniProt: P07900
Ligands: B5Q
Pockets: 1 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	209	44% helix, 22% strand	P07900

Ligands and binding sites

B5Q · [2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone · ligand · 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	302	0.68	0.82	36	B5Q

Compared structures

6EI5 · Estimation of relative drug-target residence times by random acceleration molecular… · 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 6EI5 · PDBe 6EI5 · UniProt P07900

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.