MolNFT v1 · #126487 · protein

Application of off-rate screening in the identification of novel pan- isoform inhibitors of pyruvate dehydrogenase kinase

5M4H · Heat shock protein HSP 90-alpha: “Application of off-rate screening in the identification of novel pan- isoform inhibitors of pyruvate…”. X-ray diffraction, 2 ligands (7FX, SO4), 1 pocket (best druggability 0.54). MolNFT v1 #126487…

PDB: 5M4H
Type: protein
Length: 208 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: 7FX, SO4
Pockets: 1 · best druggability 0.54

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	208	43% helix, 23% strand	P07900

Ligands and binding sites

7FX · [2,4-bis(oxidanyl)phenyl]-[(7~{S})-7-(trifluoromethyl)-6,7-dihydro-5~{H}-pyrazolo[1,5-a]pyrimidin-4-yl]methanone · ligand · chains A
SO4 · Sulfate ion · ion · 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	146	0.54	0.81	26	7FX

Compared structures

5M4H · Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors… · 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 5M4H · PDBe 5M4H · UniProt P07900

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