MolNFT v1 · #147718 · protein

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

6ELP · Heat shock protein HSP 90-alpha: “Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation”. X-ray diffraction, 1 ligand (BA8), 1 pocket (best druggability 0.69). MolNFT v1 #147718 on…

PDB: 6ELP
Type: protein
Length: 207 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: BA8
Pockets: 1 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 46% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	207	46% helix, 23% strand	P07900

Ligands and binding sites

BA8 · 4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol · 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	312	0.69	0.82	34	BA8

Compared structures

6ELP · 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 6ELP · PDBe 6ELP · UniProt P07900

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