MolNFT v1 · #184380 · protein
Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with Z321318226
7OOE · Heat shock protein 70: “Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with Z321318226”. X-ray diffraction, 4 ligands (AN2, JHJ, CL), 5 pockets (best druggability 0.79). MolNFT v1 #184380 on GenesisL1…
- PDB
- 7OOE
- Type
- protein
- Length
- 766 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 70
- UniProt
- K7NTP5
- Ligands
- AN2, JHJ, CL, PO4
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 70 | protein | 386 | 39% helix, 28% strand | K7NTP5 |
| B | Heat shock protein 70 | protein | 380 | 41% helix, 28% strand | K7NTP5 |
Ligands and binding sites
- AN2 · Amp phosphoramidate · ligand · 2 copies · chains A, B
- JHJ · N-(4-methoxyphenyl)-N'-pyridin-4-ylurea · ligand · 2 copies · chains A
- CL · Chloride ion · ion · 3 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- GOL · Glycerol · additive · 17 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 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 | 556 | 0.79 | 0.86 | 66 | AN2, GOL, PO4 |
| 2 | 640 | 0.77 | 0.83 | 64 | AN2, GOL, PO4 |
| 3 | 988 | 0.70 | 0.75 | 68 | GOL, CL |
| 4 | 173 | 0.45 | 0.75 | 21 | GOL |
| 5 | 73 | 0.35 | 0.77 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 472 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 7OOE · Plasmodium falciparum Hsp70-x chaperone nucleotide binding domain in complex with… · 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 K7NTP5
- Elsewhere: RCSB PDB 7OOE · PDBe 7OOE · UniProt K7NTP5
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