MolNFT v1 · #179574 · protein

Cryptococcus neoformans HSP90 nucleotide binding domain in complex with nvp-AUY922

7K9S · HSP90-like protein: “Cryptococcus neoformans HSP90 nucleotide binding domain in complex with nvp-AUY922”. X-ray diffraction, 1 ligand (2GJ), 13 pockets (best druggability 0.76). MolNFT v1 #179574 on GenesisL1: 3D structure, binding…

PDB: 7K9S
Type: protein
Length: 1,264 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HSP90-like protein
UniProt: J9VVA4
Ligands: 2GJ
Pockets: 13 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, D, F	HSP90-like protein	protein	211	42% helix, 23% strand	J9VVA4
B, E	HSP90-like protein	protein	210	44% helix, 23% strand	J9VVA4

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 · 6 copies · chains A, B, C, E, D, F

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

Pockets

13 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	283	0.76	0.88	32	2GJ
2	382	0.76	0.86	41	2GJ
3	323	0.75	0.87	33	2GJ
4	661	0.73	0.80	58	2GJ
5	291	0.66	0.82	45	empty

Interfaces

9 interfaces between chains.

A–E · 576 Å² buried · 5 hydrogen bonds · protein-protein
C–E · 521 Å² buried · 9 hydrogen bonds · protein-protein
D–F · 492 Å² buried · 3 hydrogen bonds · protein-protein
A–B · 453 Å² buried · 2 hydrogen bonds · protein-protein
E–F · 452 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

7K9S · Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with NVP-AUY922 · 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 J9VVA4
Elsewhere: RCSB PDB 7K9S · PDBe 7K9S · UniProt J9VVA4

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.