MolNFT v1 · #147716 · protein

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

6ELN · Heat shock protein HSP 90-alpha: “Estimation of relative drug-target residence times by random acceleration molecular dynamics simulation”. X-ray diffraction, 2 ligands (P4A, SO4), 1 pocket (best druggability 0.58). MolNFT v1…

PDB: 6ELN
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: P4A, SO4
Pockets: 1 · best druggability 0.58

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	207	44% helix, 23% strand	P07900

Ligands and binding sites

P4A · 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]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	164	0.58	0.82	25	P4A

Compared structures

6ELN · 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 6ELN · PDBe 6ELN · UniProt P07900

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