MolNFT v1 · #111796 · protein
Crystal structure of human TRAP1 with pu-H71
4Z1F · Heat shock protein 75 kda, mitochondrial: “Crystal structure of human TRAP1 with pu-H71”. X-ray diffraction, 1 ligand (H71), 5 pockets (best druggability 0.61). MolNFT v1 #111796 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 4Z1F
- Type
- protein
- Length
- 432 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Heat shock protein 75 kda, mitochondrial
- UniProt
- Q12931
- Ligands
- H71
- Pockets
- 5 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Heat shock protein 75 kda, mitochondrial | protein | 432 | 37% helix, 24% strand | Q12931 |
Ligands and binding sites
- H71 · 8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-9-[3-(isopropylamino)propyl]-9H-purin-6-amine · ligand · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.61 | 0.81 | 21 | H71 |
| 2 | 129 | 0.41 | 0.75 | 25 | empty |
| 3 | 92 | 0.38 | 0.76 | 17 | empty |
| 4 | 73 | 0.38 | 0.78 | 15 | empty |
| 5 | 57 | 0.27 | 0.73 | 14 | empty |
Modifications
Observed in the structure: 1 disulfide (disulfide).
Compared structures
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 Q12931
- Elsewhere: RCSB PDB 4Z1F · PDBe 4Z1F · UniProt Q12931
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