MolNFT v1 · #183462 · protein
Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with Z287256168
7NQR · Heat shock protein 70: “Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with Z287256168”. X-ray diffraction, 4 ligands (AN2, SYQ, PO4), 4 pockets (best druggability 0.79). MolNFT v1 #183462 on GenesisL1…
- PDB
- 7NQR
- Type
- protein
- Length
- 768 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 70
- UniProt
- K7NTP5
- Ligands
- AN2, SYQ, PO4, CL
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 70 | protein | 386 | 40% helix, 27% strand | K7NTP5 |
| B | Heat shock protein 70 | protein | 382 | 40% helix, 28% strand | K7NTP5 |
Ligands and binding sites
- AN2 · Amp phosphoramidate · ligand · 2 copies · chains A, B
- SYQ · (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide · ligand · chains B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A
- GOL · Glycerol · additive · 11 copies · chains A, B
- PG6 · 1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 580 | 0.79 | 0.85 | 61 | AN2, GOL, PO4 |
| 2 | 749 | 0.77 | 0.81 | 70 | AN2, GOL, PO4 |
| 3 | 1083 | 0.72 | 0.75 | 74 | GOL, SYQ |
| 4 | 208 | 0.49 | 0.76 | 30 | GOL |
Interfaces
1 interface between chains.
- A–B · 525 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 7NQR · 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 7NQR · PDBe 7NQR · UniProt K7NTP5
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