MolNFT v1 · #145296 · protein

Candida albicans HSP90 nucleotide binding domain in complex with AUY922

6CJS · Heat shock protein 90 homolog: “Candida albicans HSP90 nucleotide binding domain in complex with AUY922”. X-ray diffraction, 1 ligand (2GJ), 1 pocket (best druggability 0.67). MolNFT v1 #145296 on GenesisL1: 3D structure, binding…

PDB: 6CJS
Type: protein
Length: 218 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Heat shock protein 90 homolog
UniProt: P46598
Ligands: 2GJ
Pockets: 1 · best druggability 0.67

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Heat shock protein 90 homolog	protein	218	48% helix, 17% strand	P46598

Ligands and binding sites

2GJ · 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide · ligand · chains A
EDO · 1,2-ethanediol · 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	281	0.67	0.83	32	2GJ

Compared structures

6CJS · Candida albicans Hsp90 nucleotide binding domain in complex with AUY922 · the same entry in another collection · chain A against A, TM-score 1.00
P46598 · AlphaFold monomer V2.0 prediction for heat shock protein 90 homolog (P46598) · a predicted model of the same protein · chain A against A, TM-score 0.76

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 P46598
Elsewhere: RCSB PDB 6CJS · PDBe 6CJS · UniProt P46598

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