MolNFT v1 · #123108 · protein

HSP90 in complex with N-butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5- dihydro-1H-[1,2,4]TRIAZOL-3-yl]-2,4-dihydroxy-N-methyl-benzamide

5J9X · Heat shock protein HSP 90-alpha: “HSP90 in complex with N-butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5…”. X-ray diffraction, 1 ligand (6GC), 1 pocket (best druggability 0.72). MolNFT v1 #123108 on GenesisL1: 3D structure, binding sites…

PDB: 5J9X
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: 6GC
Pockets: 1 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein HSP 90-alpha	protein	208	45% helix, 23% strand	P07900

Ligands and binding sites

6GC · N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide · ligand · chains A
DMS · Dimethyl sulfoxide · additive · 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	324	0.72	0.84	35	6GC

Compared structures

5J9X · HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3… · 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 5J9X · PDBe 5J9X · UniProt P07900

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