MolNFT v1 · #77569 · protein
The crystal structure of leishmania major peroxidase mutant C197T
3RIW · Ascorbate peroxidase: “The crystal structure of leishmania major peroxidase mutant C197T”. X-ray diffraction, 3 ligands (HEM, CA, K), 4 pockets (best druggability 0.79). MolNFT v1 #77569 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3RIW
- Type
- protein
- Length
- 535 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ascorbate peroxidase
- EC
- 1.11.1.11
- UniProt
- Q4Q3K2
- Ligands
- HEM, CA, K
- Pockets
- 4 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Ascorbate peroxidase (EC 1.11.1.11) | protein | 267 | 51% helix, 7% strand | Q4Q3K2 |
| B | Ascorbate peroxidase (EC 1.11.1.11) | protein | 268 | 51% helix, 7% strand | Q4Q3K2 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
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 | 426 | 0.79 | 0.88 | 57 | HEM |
| 2 | 423 | 0.79 | 0.87 | 49 | HEM |
| 3 | 175 | 0.51 | 0.78 | 26 | empty |
| 4 | 65 | 0.28 | 0.73 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 276 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3RIW · The Crystal Structure of Leishmania major Peroxidase mutant C197T · 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 Q4Q3K2
- Elsewhere: RCSB PDB 3RIW · PDBe 3RIW · UniProt Q4Q3K2
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