MolNFT v1 · #53954 · protein

Structure of HSP90 with an inhibitor bound

2XAB · Heat shock protein HSP 90-alpha,: “Structure of HSP90 with an inhibitor bound”. X-ray diffraction, 1 ligand (VHD), 3 pockets (best druggability 0.65). MolNFT v1 #53954 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2XAB
Type: protein
Length: 416 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: VHD
Pockets: 3 · best druggability 0.65

Structure

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

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

Ligands and binding sites

VHD · 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-6-(1-methylethyl)benzene-1,3-diol · ligand · 2 copies · chains A, B

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

Pockets

3 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	0.65	0.81	35	VHD
2	506	0.62	0.75	51	empty
3	199	0.60	0.82	27	VHD

Interfaces

1 interface between chains.

A–B · 385 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

2XAB · Structure of HSP90 with an inhibitor bound · 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 2XAB · PDBe 2XAB · UniProt P07900

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