MolNFT v1 · #184800 · protein
Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with ncl-00023818
7P31 · Heat shock protein 70: “Plasmodium falciparum HSP70-X chaperone nucleotide binding domain in complex with ncl-00023818”. X-ray diffraction, 5 ligands (AN2, PYZ, PO4), 4 pockets (best druggability 0.80). MolNFT v1 #184800 on…
- PDB
- 7P31
- Type
- protein
- Length
- 762 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 70
- UniProt
- K7NTP5
- Ligands
- AN2, PYZ, PO4, CL, IOD
- Pockets
- 4 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 70 | protein | 386 | 40% helix, 28% strand | K7NTP5 |
| B | Heat shock protein 70 | protein | 376 | 41% helix, 28% strand | K7NTP5 |
Ligands and binding sites
- AN2 · Amp phosphoramidate · ligand · 2 copies · chains A, B
- PYZ · 4-iodopyrazole · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A
- IOD · Iodide ion · ion · chains B
- GOL · Glycerol · additive · 6 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
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 | 618 | 0.80 | 0.85 | 72 | AN2, PYZ, GOL, PO4 |
| 2 | 710 | 0.77 | 0.82 | 68 | AN2, PYZ, PO4, IOD |
| 3 | 1152 | 0.71 | 0.75 | 93 | GOL |
| 4 | 68 | 0.33 | 0.76 | 12 | empty |
Interfaces
1 interface between chains.
- A–B · 471 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 7P31 · 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 7P31 · PDBe 7P31 · UniProt K7NTP5
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