MolNFT v1 · #66146 · protein

Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4- dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]TRIAZOL-4- yl]-benzyl}-carbamic acid ethyl ester {zk 2819}

3HHU · Heat shock protein HSP 90-alpha: “Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4- dihydroxy-5-isopropyl-phenyl)-5-thioxo…”. X-ray diffraction, 1 ligand (819), 4 pockets (best druggability 0.68). MolNFT v1 #66146 on…

PDB: 3HHU
Type: protein
Length: 417 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein HSP 90-alpha
UniProt: P07900
Ligands: 819
Pockets: 4 · best druggability 0.68

Structure

x-ray diffraction · 2 distinct chains · 42% 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
B	Heat shock protein HSP 90-alpha	protein	209	42% helix, 23% strand	P07900

Ligands and binding sites

819 · ethyl (4-{3-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-5-sulfanyl-4H-1,2,4-triazol-4-yl}benzyl)carbamate · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	305	0.68	0.83	31	819
2	198	0.62	0.83	24	819
3	341	0.56	0.76	43	empty
4	68	0.31	0.74	16	empty

Interfaces

1 interface between chains.

A–B · 387 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

3HHU · Human heat-shock protein 90 (HSP90) in complex with… · 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 3HHU · PDBe 3HHU · UniProt P07900

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