MolNFT v1 · #179578 · protein
Cryptococcus neoformans HSP90 nucleotide binding domain in complex with BUCMD00461
7K9W · HSP90-like protein: “Cryptococcus neoformans HSP90 nucleotide binding domain in complex with BUCMD00461”. X-ray diffraction, 3 ligands (W8S, BEN, CL), 5 pockets (best druggability 0.73). MolNFT v1 #179578 on GenesisL1: 3D structure…
- PDB
- 7K9W
- Type
- protein
- Length
- 419 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HSP90-like protein
- UniProt
- J9VVA4
- Ligands
- W8S, BEN, CL
- Pockets
- 5 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HSP90-like protein | protein | 209 | 45% helix, 20% strand | J9VVA4 |
| B | HSP90-like protein | protein | 210 | 47% helix, 20% strand | J9VVA4 |
Ligands and binding sites
- W8S · (1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl) methanone · ligand · 2 copies · chains A, B
- BEN · Benzamidine · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 937 | 0.73 | 0.77 | 76 | CL |
| 2 | 257 | 0.68 | 0.84 | 33 | W8S |
| 3 | 269 | 0.66 | 0.82 | 27 | W8S |
| 4 | 58 | 0.49 | 0.85 | 13 | BEN |
| 5 | 62 | 0.41 | 0.81 | 14 | BEN |
Interfaces
1 interface between chains.
- A–B · 651 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 7K9W · Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00461 · 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 7K9W · PDBe 7K9W · UniProt J9VVA4
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.