MolNFT v1 · #165879 · protein
HSP90A ntd K58R bound reversibly to sulfonyl fluoride 6
6U98 · Heat shock protein HSP 90-alpha: “HSP90A ntd K58R bound reversibly to sulfonyl fluoride 6”. X-ray diffraction, 3 ligands (Q2D, K, NA), 1 pocket (best druggability 0.66). MolNFT v1 #165879 on GenesisL1: 3D structure, binding sites…
- PDB
- 6U98
- Type
- protein
- Length
- 208 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein HSP 90-alpha
- UniProt
- P07900
- Ligands
- Q2D, K, NA
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein HSP 90-alpha | protein | 208 | 46% helix, 23% strand | P07900 |
Ligands and binding sites
- Q2D · 3-{[(3R)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride · ligand · chains A
- K · Potassium ion · metal · chains A
- NA · Sodium ion · metal
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 308 | 0.66 | 0.81 | 39 | Q2D |
Compared structures
- 6U98 · Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 6 · 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 6U98 · PDBe 6U98 · UniProt P07900
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