MolNFT v1 · #75942 · protein
Crystal structure of the amino-terminal domain of HSP90 from leishmania major, LMJF33.0312:M1-K 213 in the presence of 17-aep- geldanamycin
3Q5L · Heat shock protein 83-1: “Crystal structure of the amino-terminal domain of HSP90 from leishmania major, LMJF33.0312:M1-K 213 in the…”. X-ray diffraction, 1 ligand (KX2), 9 pockets (best druggability 0.80). MolNFT v1 #75942 on…
- PDB
- 3Q5L
- Type
- protein
- Length
- 854 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 83-1
- UniProt
- Q4Q4I6
- Ligands
- KX2
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 4 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 83-1 | protein | 209 | 44% helix, 23% strand | Q4Q4I6 |
| B | Heat shock protein 83-1 | protein | 214 | 43% helix, 24% strand | Q4Q4I6 |
| C | Heat shock protein 83-1 | protein | 216 | 41% helix, 23% strand | Q4Q4I6 |
| D | Heat shock protein 83-1 | protein | 215 | 43% helix, 23% strand | Q4Q4I6 |
Ligands and binding sites
- KX2 · (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-{[2-(pyrrolidin-1-yl)ethyl]amino}-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 819 | 0.80 | 0.83 | 73 | KX2 |
| 2 | 788 | 0.78 | 0.82 | 65 | KX2 |
| 3 | 755 | 0.78 | 0.82 | 66 | KX2 |
| 4 | 320 | 0.67 | 0.82 | 31 | KX2 |
| 5 | 85 | 0.38 | 0.77 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–C · 849 Ų buried · 6 hydrogen bonds · protein-protein
- C–D · 802 Ų buried · 6 hydrogen bonds · protein-protein
- A–B · 797 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3Q5L · Crystal structure of the amino-terminal domain of HSP90 from Leishmania major… · 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 Q4Q4I6
- Elsewhere: RCSB PDB 3Q5L · PDBe 3Q5L · UniProt Q4Q4I6
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