MolNFT v1 · #179576 · protein
Cryptococcus neoformans HSP90 nucleotide binding domain in complex with BUCMD00429
7K9U · HSP90-like protein: “Cryptococcus neoformans HSP90 nucleotide binding domain in complex with BUCMD00429”. X-ray diffraction, 1 ligand (W8Y), 5 pockets (best druggability 0.72). MolNFT v1 #179576 on GenesisL1: 3D structure, binding…
- PDB
- 7K9U
- Type
- protein
- Length
- 412 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HSP90-like protein
- UniProt
- J9VVA4
- Ligands
- W8Y
- Pockets
- 5 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HSP90-like protein | protein | 207 | 47% helix, 20% strand | J9VVA4 |
| B | HSP90-like protein | protein | 205 | 46% helix, 21% strand | J9VVA4 |
Ligands and binding sites
- W8Y · (5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl) amino]phenyl}methanone · ligand · 2 copies · chains A, B
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 | 931 | 0.72 | 0.76 | 82 | empty |
| 2 | 290 | 0.68 | 0.83 | 31 | W8Y |
| 3 | 231 | 0.67 | 0.84 | 27 | W8Y |
| 4 | 52 | 0.43 | 0.83 | 13 | empty |
| 5 | 62 | 0.43 | 0.82 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 654 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 7K9U · Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00429 · 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 7K9U · PDBe 7K9U · UniProt J9VVA4
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.