MolNFT v1 · #145293 · protein
Candida albicans HSP90 nucleotide binding domain in complex with radicicol
6CJP · Heat shock protein 90 homolog: “Candida albicans HSP90 nucleotide binding domain in complex with radicicol”. X-ray diffraction, 1 ligand (F5S), 5 pockets (best druggability 0.67). MolNFT v1 #145293 on GenesisL1: 3D structure…
- PDB
- 6CJP
- Type
- protein
- Length
- 399 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 90 homolog
- UniProt
- P46598
- Ligands
- F5S
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 90 homolog | protein | 214 | 39% helix, 21% strand | P46598 |
| B | Heat shock protein 90 homolog | protein | 185 | 37% helix, 24% strand | P46598 |
Ligands and binding sites
- F5S · (1ar,2z,4e,6e,14r,15ar)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1A,6,7,14,15, 15A-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 746 | 0.67 | 0.75 | 57 | empty |
| 2 | 277 | 0.63 | 0.81 | 29 | F5S |
| 3 | 234 | 0.61 | 0.80 | 28 | F5S |
| 4 | 110 | 0.53 | 0.82 | 28 | empty |
| 5 | 125 | 0.43 | 0.76 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 739 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 6CJP · Candida albicans Hsp90 nucleotide binding domain in complex with radicicol · 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 B against A, TM-score 0.88
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 6CJP · PDBe 6CJP · UniProt P46598
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