MolNFT v1 · #94242 · protein
Crystal structure of mutant form of caspase-7
4HQR: “Crystal structure of mutant form of caspase-7”. X-ray diffraction, 1 ligand (ACE), 4 pockets (best druggability 0.71). MolNFT v1 #94242 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4HQR
- Type
- protein
- Length
- 455 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caspase-7; Ac-asp-glu-val-asp-aldehyde
- UniProt
- P55210
- Ligands
- ACE
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 30% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caspase-7 | protein | 217 | 31% helix, 26% strand | P55210 |
| B | Caspase-7 | protein | 230 | 30% helix, 27% strand | P55210 |
| E, F | Ac-asp-glu-val-asp-aldehyde | protein | 4 | 0% helix, 50% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 2 copies · chains A, E, B, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 426 | 0.71 | 0.81 | 39 | empty |
| 2 | 152 | 0.54 | 0.81 | 30 | empty |
| 3 | 51 | 0.32 | 0.77 | 16 | empty |
| 4 | 56 | 0.29 | 0.75 | 16 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1718 Ų buried · 18 hydrogen bonds · protein-protein
- B–F · 477 Ų buried · 14 hydrogen bonds · protein-protein
- A–E · 430 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 2 modified (covalent ligand, nonstandard).
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 P55210
- Elsewhere: RCSB PDB 4HQR · PDBe 4HQR · UniProt P55210
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