MolNFT v1 · #87563 · protein
Crystal structure of the catalase-peroxidase (katg) R418L mutant from mycobacterium tuberculosis
4C51: “Crystal structure of the catalase-peroxidase (katg) R418L mutant from mycobacterium tuberculosis”. X-ray diffraction, 2 ligands (HEM, GLC), 20 pockets (best druggability 0.83). MolNFT v1 #87563 on GenesisL1: 3D structure, binding…
- PDB
- 4C51
- Type
- protein
- Length
- 1,434 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Catalase-peroxidase
- EC
- 1.11.1.21
- UniProt
- Q08129
- Ligands
- HEM, GLC
- Pockets
- 20 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 46% helix, 7% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Catalase-peroxidase (EC 1.11.1.21) | protein | 717 | 46% helix, 7% strand | Q08129 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- GLC · alpha-D-glucopyranose · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 600 | 0.83 | 0.88 | 68 | HEM |
| 2 | 556 | 0.81 | 0.87 | 63 | HEM |
| 3 | 1027 | 0.81 | 0.82 | 109 | empty |
| 4 | 152 | 0.79 | 0.96 | 34 | empty |
| 5 | 297 | 0.76 | 0.88 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 4824 Ų buried · 42 hydrogen bonds · protein-protein
Compared structures
- 4C51 · Crystal Structure of the Catalase-Peroxidase (KatG) R418L mutant from Mycobacterium… · 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 Q08129
- Elsewhere: RCSB PDB 4C51 · PDBe 4C51 · UniProt Q08129
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